Back to Search
Molecule
S-Phenyl-N-[(Phenylmethoxy)Carbonyl]-L-Cysteine
CAS: 159453-24-4 · C17H17NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 159453-24-4
- Molecular Formula
- C17H17NO4S
- Molecular Mass
- 331.39 g/mol
Identifiers
CAS Registry Number
159453-24-4
SMILES
O=C(O)[C@H](CSc1ccccc1)N=C(O)OCc1ccccc1
InChI Key
ISBOGFMUFMJWEP-HNNXBMFYSA-N
InChI
InChI=1S/C17H17NO4S/c19-16(20)15(12-23-14-9-5-2-6-10-14)18-17(21)22-11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,18,21)(H,19,20)/t15-/m0/s1
Names and Synonyms
- S-Phenyl-N-[(Phenylmethoxy)Carbonyl]-L-Cysteine Synonym
- L-Cysteine, S-phenyl-N-[(phenylmethoxy)carbonyl]- Synonym
- S-Phenyl-N-[(phenylmethoxy)carbonyl]-L-cysteine Synonym
- N-Carbobenzoxy-S-phenyl-L-cysteine Synonym
- N-Benzyloxycarbonyl-S-phenyl-L-cysteine Synonym
- N-Carbobenzoxy-S-phenylcysteine Synonym
- (2R)-2-(Phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 331.39 g/mol | CAS Common Chemistry |
| 331.3930000000001 g/mol | RDKit | |
| 331.393 g/mol | RDKit | |
| 333.279 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(NC(=O)OCC=1C=CC=CC1)CSC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H17NO4S/c19-16(20)15(12-23-14-9-5-2-6-10-14)18-17(21)22-11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,18,21)(H,19,20)/t15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ISBOGFMUFMJWEP-HNNXBMFYSA-N | CAS Common Chemistry |
| Name | S-Phenyl-N-[(phenylmethoxy)carbonyl]-L-cysteine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 3.362700000000002 | RDKit |
| 3.3627 | RDKit | |
| Molar Refractivity | 89.88460000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1765 | RDKit |
| Exact Mass | 331.08782902400003 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 = 331.39 g/mol. Edit any field — others recompute live.
