![C21H23N3O5 L-Ornithine, N5-(aminocarbonyl)-N2-[(9H-fluoren-9-ylmethoxy) carbonyl]- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
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C21H23N3O5 L-Ornithine, N5-(aminocarbonyl)-N2-[(9H-fluoren-9-ylmethoxy) carbonyl]- (9CI, ACI)
| Key Physical Properties | Value | Condition |
| Molecular Weight | 397.43 | - |
| Boiling Point (Predicted) | 671.5±55.0 °C | Press: 760 Torr |
| Density (Predicted) | 1.316±0.06 g/cm3 | Temp: 20 °C; Press: 760 Torr |
| pKa (Predicted) | 3.84±0.21 | Most Acidic Temp: 25 °C |
Canonical SMILES O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CCCNC(=O)N
Isomeric SMILES C(OC(N[C@@H](CCCNC(N)=O)C(O)=O)=O)C1C=2C(C=3C1=CC=CC3)=CC=CC2
InChI
InChI=1S/C21H23N3O5/c22-20(27)23-11-5-10-18(19(25)26)24-21(28)29-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H, 5,10-12H2,(H,24,28)(H,25,26)(H3,22,23,27)/t18-/m0/s1
InChI Key
NBMSMZSRTIOFOK-SFHVURJKSA-N
6 Other Names for this Substance
N5-(Aminocarbonyl)-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-ornithine (ACI); (2S)-5-(Carbamoylamino)-2-(9H-fluoren-9-ylmethox ycarbonylamino)pentanoic acid; (2S)-5-(Carbamoylamino)-2-([[(9H-fluoren-9-yl)methoxy]carbonyl]amino)pentanoic acid; 218: PN: U S20070042401 PAGE: 29 claimed protein; 909: PN: WO2006135786 PAGE: 59 claimed protein; Fmoc-L-Citrulline
Spectra available
1H NMR
13C NMR
Mass
| Properties available |
| Biological |
| Chemical |
| Density |
| Lipinski |
| Structure Related |
| Thermal |
Biological
| Property | Value | Condition | Source |
| Bioconcentration Factor | 54.3 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 52.8 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 40.0 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 11.7 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.45 | 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 | 606 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 589 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 446 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 130 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 16.2 | pH 5; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Koc | 1.76 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 1.0 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 1.0 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 1.0 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 1.0 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 2.59 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 2.57 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 2.45 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 1.92 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 1.01 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 0.05 | pH 6; Temp: 25 °C | (1) ACD |
| logD | -0.76 | pH 7; Temp: 25 °C | (1) ACD |
| logD | -1.10 | pH 8; Temp: 25 °C | (1) ACD |
| logD | -1.15 | pH 9; Temp: 25 °C | (1) ACD |
| logD | -1.16 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 2.591±0.426 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 4.8 x 10-3 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.8 x 10-3 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.2 x 10-3 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 6.8 x 10-3 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.023 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.18 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.7 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 11 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 23 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 27 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 27 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.032 g/L | Unbuffered Water pH 4.18; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 1.2 x 10-5 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.2 x 10-5 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.3 x 10-5 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-5 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Molar Solubility | 5.7 x 10-5 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.6 x 10-4 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.2 x 10-3 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 0.027 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 0.059 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 0.067 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 0.068 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 8.0 x 10-5 mol/L | Unbuffered Water pH 4.18; Temp: 25 °C | (1) ACD |
| Molecular Weight | 397.43 | ||
| pKa | 3.84±0.21 | Most Acidic Temp: 25 °C | (1) ACD |
| pKa | -0.21±0.70 | Most Basic Temp: 25 °C | (1) ACD |
| Vapor Pressure | 6.01 x 10-19 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 | 1.316±0.06 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volume | 301.8±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 | 9 | (1) ACD | |
| H Acceptors | 8 | (1) ACD | |
| H Donors | 5 | (1) ACD | |
| H Donor/Acceptor Sum | 13 | (1) ACD | |
| logP | 2.591±0.426 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 397.43 |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Structure Related
| Property | Value |
Condition |
Source |
| Polar Surface Area | 131 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 | 671.5±55.0 °C | Press: 760 Torr | (1) ACD |
| Enthalpy of Vaporization | 103.64±3.0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flash Point | 359.9±31.5 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra available
1H NMR
13C NMR
Regulatory List: IECSC, TCSI, VNECI Confidential Business Information: Public
| Regulatory Synonyms | ||
| Fmoc-L-2-amino-5-ureido-n-valeric acid | IECSC |
- |
| L-Ornithine, N5-(aminocarbonyl)-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]- | TCSI, VNECI |
- |
Details by Country/International & Other Lists Country/Region Information Available
China Summary
Inventory Status on IECSC
Inventory of Existing Chemical Substances in China Listed Name(s): Fmoc-L-2-amino-5-ureido-n-valeric acid
Taiwan Summary
Inventory Status on TCSI Taiwan Government Gazette
Viet Nam Summary
Inventory Status on VNECI
Vietnam Draft National Chemical Inventory
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