![C20H31NO5 Heptanoic acid, 3- hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl] amino]-, 1,1-dimethylethyl ester, [3R-(3R*,4S*,5S*)]- (9CI) H301](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C20H31NO5 Heptanoic acid, 3- hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl] amino]-, 1,1-dimethylethyl ester, [3R-(3R*,4S*,5S*)]- (9CI) H301 Featured Image](https://cdn.globalso.com/nvchem/C20H31NO5-Heptanoic-acid.jpg)
C20H31NO5 Heptanoic acid, 3- hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl] amino]-, 1,1-dimethylethyl ester, [3R-(3R*,4S*,5S*)]- (9CI) H301
| Key Physical Properties | Value | Condition |
| Molecular Weight | 365.46 | - |
| Boiling Point (Predicted) | 504.1±50.0 °C | Press: 760 Torr |
| Density (Predicted) | 1.091±0.06 g/cm3 | Temp: 20 °C; Press: 760 Torr |
| pKa (Predicted) | 11.82±0.46 | Most Acidic Temp: 25 °C |
Canonical SMILES O=C(OCC=1C=CC=CC1)NC(C(O)CC(=O)OC(C)(C)C)C(C)CC
Isomeric SMILES [C@H]([C@@H](CC(OC(C)(C)C)=O)O)(NC(OCC1=CC=CC=C1)=O)[C@H](CC)C
InChI
InChI=1S/C20H31NO5/c1-6-14(2)18(16(22)12-17(23)26-20(3,4)5)21-19(24)25-13-15-10-8-7-9-11-15/h7-11,14,16,18,22H,6,12-13H2,1-5 H3,(H,21,24)/t14-,16+,18-/m0/s1
InChI Key
AZTSBAWJROLRIQ-LESCRADOSA-N
| Properties available |
| Biological |
| Chemical |
| Density |
| Lipinski |
| Structure Related |
| Thermal |
Biological
| Property | Value | Condition | Source |
| Bioconcentration Factor | 616 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 617 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 617 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 617 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 617 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 617 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 617 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 617 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 616 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 604 | 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 | 3450 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 3460 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 3460 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 3460 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 3460 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 3460 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 3460 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 3460 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 3450 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 3390 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 3.97 | pH 1; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| logD | 3.97 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 3.97 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 3.97 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 3.97 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 3.97 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 3.97 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 3.97 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 3.97 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 3.96 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 3.974±0.543 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 0.062 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | Unbuffered Water pH 6.99; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 1.7 x 10-4 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Molar Solubility | 1.7 x 10-4 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol/L | Unbuffered Water pH 6.99; Temp: 25 °C | (1) ACD |
| Molecular Weight | 365.46 | ||
| pKa | 11.82±0.46 | Most Acidic Temp: 25 °C | (1) ACD |
| pKa | -1.56±0.70 | Most Basic Temp: 25 °C | (1) ACD |
| Vapor Pressure | 5.56 x 10-11 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 | 1.091±0.06 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volume | 334.7±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 | 6 | (1) ACD | |
| H Donors | 2 | (1) ACD | |
| H Donor/Acceptor Sum | 8 | (1) ACD | |
| logP | 3.974±0.543 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 365.46 |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Structure Related
| Property | Value |
Condition |
Source |
| Polar Surface Area | 84.9 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 | 504.1±50.0 °C | Press: 760 Torr | (1) ACD |
| Enthalpy of Vaporization | 81.44±3.0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flash Point | 258.6±30.1 °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 |
| H301 | Toxic 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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