Back to Search
Molecule
12-(Phenylmethyl) (10S)-10-Carboxy-5-Imino-3-Oxo-1-Phenyl-6-[(Phenylmethoxy)Carbonyl]-2-Oxa-4,6,11-Triazadodecan-12-Oate
CAS: 14611-34-8 · C30H32N4O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14611-34-8
- Molecular Formula
- C30H32N4O8
- Molecular Mass
- 576.61 g/mol
Identifiers
CAS Registry Number
14611-34-8
SMILES
N=C(N=C(O)OCc1ccccc1)N(CCC[C@H](N=C(O)OCc1ccccc1)C(=O)O)C(=O)OCc1ccccc1
InChI Key
YSGAXJCIEJGVFV-VWLOTQADSA-N
InChI
InChI=1S/C30H32N4O8/c31-27(33-29(38)41-20-23-13-6-2-7-14-23)34(30(39)42-21-24-15-8-3-9-16-24)18-10-17-25(26(35)36)32-28(37)40-19-22-11-4-1-5-12-22/h1-9,11-16,25H,10,17-21H2,(H,32,37)(H,35,36)(H2,31,33,38)/t25-/m0/s1
Names and Synonyms
- 12-(Phenylmethyl) (10S)-10-Carboxy-5-Imino-3-Oxo-1-Phenyl-6-[(Phenylmethoxy)Carbonyl]-2-Oxa-4,6,11-Triazadodecan-12-Oate Synonym
- 2-Oxa-4,6,11-triazadodecan-12-oic acid, 10-carboxy-5-imino-3-oxo-1-phenyl-6-[(phenylmethoxy)carbonyl]-, 12-(phenylmethyl) ester, (10S)- Synonym
- Ornithine, N2,N5-dicarboxy-N5-(carboxyamidino)-, N2,N5,N5-tribenzyl ester, L- Synonym
- 2-Oxa-4,6,11-triazadodecan-12-oic acid, 10-carboxy-5-imino-3-oxo-1-phenyl-6-[(phenylmethoxy)carbonyl]-, 12-(phenylmethyl) ester, (S)- Synonym
- Arginine, tricarboxy-, N2,N5,N5-tribenzyl ester, L- Synonym
- 12-(Phenylmethyl) (10S)-10-carboxy-5-imino-3-oxo-1-phenyl-6-[(phenylmethoxy)carbonyl]-2-oxa-4,6,11-triazadodecan-12-oate Synonym
- Tris(benzyloxycarbonyl)arginine Synonym
- L-Ornithine, N5-[imino[[(phenylmethoxy)carbonyl]amino]methyl]-N2,N5-bis[(phenylmethoxy)carbonyl]- Synonym
- NSC 120011 Synonym
- (2S)-2-(Phenylmethoxycarbonylamino)-5-[phenylmethoxycarbonyl-(N′-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 576.61 g/mol | CAS Common Chemistry |
| 576.6060000000003 g/mol | RDKit | |
| 576.606 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(=N)N(C(=O)OCC=2C=CC=CC2)CCCC(NC(=O)OCC=3C=CC=CC3)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C30H32N4O8/c31-27(33-29(38)41-20-23-13-6-2-7-14-23)34(30(39)42-21-24-15-8-3-9-16-24)18-10-17-25(26(35)36)32-28(37)40-19-22-11-4-1-5-12-22/h1-9,11-16,25H,10,17-21H2,(H,32,37)(H,35,36)(H2,31,33,38)/t25-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YSGAXJCIEJGVFV-VWLOTQADSA-N | CAS Common Chemistry |
| Name | 12-(Phenylmethyl) (10S)-10-carboxy-5-imino-3-oxo-1-phenyl-6-[(phenylmethoxy)carbonyl]-2-oxa-4,6,11-triazadodecan-12-oate | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 174.32999999999998 Ų | RDKit |
| 174.33 Ų | RDKit | |
| 162.25 Ų | chempirical lib | |
| LogP | 5.054970000000004 | RDKit |
| 5.055 | RDKit | |
| Molar Refractivity | 154.3070999999997 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2333 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 576.2220139839999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 576.61 g/mol. Edit any field — others recompute live.
