![L-Ornithinamide, L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl) phenyl]- (9CI, ACI) H335, H319, H315, H302](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
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L-Ornithinamide, L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl) phenyl]- (9CI, ACI) H335, H319, H315, H302
| Key Physical Properties | Value | Condition |
| Molecular Weight | 379.45 | - |
| Boiling Point (Predicted) | 715.0±60.0 °C | Press: 760 Torr |
| Density (Predicted) | 1.243±0.06 g/cm3 | Temp: 20 °C; Press: 760 Torr |
| pKa (Predicted) | 13.75±0.46 | Most Acidic Temp: 25 °C |
Canonical SMILES O=C(N)NCCCC(NC(=O)C(N)C(C)C)C(=O)NC1=CC=C(C=C1)CO
Isomeric SMILES [C@@H](NC([C@H](C(C)C)N)=O)(C(NC1=CC=C(CO)C=C1)=O)CCCNC(N)=O
InChI
InChI=1S/C18H29N5O4/c1-11(2)15(19)17(26)23-14(4-3-9-21-18(20)27)16(25)22-13-7-5-12(10-24)6-8-13/h5-8,11,14-15,24H,3-4,9-10,19 H2,1-2H3,(H,22,25)(H,23,26)(H3,20,21,27)/t14-,15-/m0/s1
InChI Key
VEGGTWZUZGZKHY-GJZGRUSLSA-N
4 Other Names for this Substance
L-Valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]-L-ornithinamide (ACI); 1: PN: WO2023061224 PAGE: 34 claimed sequence; Valine-Citrulline-p-Aminobenzylcarbamate; Vc-PAB
| Properties available |
| Biological |
| Chemical |
| Density |
| Lipinski |
| Structure Related |
| Thermal |
Biological
| Property | Value | Condition | Source |
| Bioconcentration Factor | 1.0 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 10; Temp: 25 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Chemical
| Property | Value | Condition | Source |
| Koc | 1.0 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 1.0 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 1.0 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 1.0 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 1.0 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 1.0 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 1.0 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 6.00 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 13.2 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 15.0 | pH 10; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| logD | -3.53 | pH 1; Temp: 25 °C | (1) ACD |
| logD | -3.46 | pH 2; Temp: 25 °C | (1) ACD |
| logD | -3.45 | pH 3; Temp: 25 °C | (1) ACD |
| logD | -3.42 | pH 4; Temp: 25 °C | (1) ACD |
| logD | -3.20 | pH 5; Temp: 25 °C | (1) ACD |
| logD | -2.50 | pH 6; Temp: 25 °C | (1) ACD |
| logD | -1.57 | pH 7; Temp: 25 °C | (1) ACD |
| logD | -0.76 | pH 8; Temp: 25 °C | (1) ACD |
| logD | -0.42 | pH 9; Temp: 25 °C | (1) ACD |
| logD | -0.36 | pH 10; Temp: 25 °C | (1) ACD |
| logP | -0.354±0.602 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 1.6 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 1000 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1000 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1000 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1000 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1000 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 220 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 26 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.2 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.9 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.6 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.6 g/L | Unbuffered Water pH 9.89; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 4.2 x 10-3 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.64 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.64 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.64 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.64 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.64 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 0.59 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 0.069 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 0.011 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Molar Solubility | 4.9 x 10-3 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.3 x 10-3 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.3 x 10-3 mol/L | Unbuffered Water pH 9.89; Temp: 25 °C | (1) ACD |
| Molecular Weight | 379.45 | ||
| pKa | 13.75±0.46 | Most Acidic Temp: 25 °C | (1) ACD |
| pKa | 8.19±0.33 | Most Basic Temp: 25 °C | (1) ACD |
| Vapor Pressure | 1.86 x 10-21 Torr | Temp: 25 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Density
| Property | Value | Condition | Source |
| Density | 1.243±0.06 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volume | 305.2±3.0 cm3/mol | Temp: 20 °C; Press: 760 Torr | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Property | Value | Condition | Source |
| Freely Rotatable Bonds | 12 | (1) ACD | |
| H Acceptors | 9 | (1) ACD | |
| H Donors | 8 | (1) ACD | |
| H Donor/Acceptor Sum | 17 | (1) ACD | |
| logP | -0.354±0.602 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 379.45 |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Structure Related
| Property | Value |
Condition |
Source |
| Polar Surface Area | 160 A2 | (1) ACD | |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Thermal
| Property | Value | Condition | Source |
| Boiling Point | 715.0±60.0 °C | Press: 760 Torr | (1) ACD |
| Enthalpy of Vaporization | 109.72±3.0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flash Point | 386.2±32.9 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra available
1H NMR
13C NMR
| Code | Hazard Statement | Source |
| H335 | May cause respiratory irritation | European Chemical Agency (ECHA) Classification&Labelling Inventory - Notified classification and labelling - most common notifications, European Chemical Agency (ECHA) Classification&Labelling Inventory - Notified classification and labelling - most serious notifications |
| H319 | Causes serious eye irritation | European Chemical Agency (ECHA) Classification&Labelling Inventory - Notified classification and labelling - most common notifications, European Chemical Agency (ECHA) Classification&Labelling Inventory - Notified classification and labelling - most serious notifications |
| H315 | Causes skin irritation | European Chemical Agency (ECHA) Classification&Labelling Inventory - Notified classification and labelling - most common notifications, European Chemical Agency (ECHA) Classification&Labelling Inventory - Notified classification and labelling - most serious notifications |
| H302 | Harmful if swallowed | European Chemical Agency (ECHA) Classification&Labelling Inventory - Notified classification and labelling - most common notifications, European Chemical Agency (ECHA) Classification&Labelling Inventory - Notified classification and labelling - most serious notifications |
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