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N-[(Phenylmethoxy)Carbonyl]-S-(Phenylmethyl)-L-Cysteine
CAS: 3257-18-9 | C18H19NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3257-18-9
Molecular Formula:
C18H19NO4S
Molecular Mass:
345.42 g/mol
Names and Synonyms:
N-[(Phenylmethoxy)Carbonyl]-S-(Phenylmethyl)-L-Cysteine
L-Cysteine, N-[(phenylmethoxy)carbonyl]-S-(phenylmethyl)-
Alanine, 3-(benzylthio)-N-carboxy-, N-benzyl ester, L-
Alanine, 3-(benzylthio)-N-carboxy-, benzyl ester
N-[(Phenylmethoxy)carbonyl]-S-(phenylmethyl)-L-cysteine
N-Carbobenzoxy-S-benzyl-L-cysteine
N-(Benzyloxycarbonyl)-S-benzyl-L-cysteine
S-Benzyl-N-carbobenzyloxy-L-cysteine
S-Benzyl-N-(benzyloxycarbonyl)-L-cysteine
NSC 164669
Benzeneacetic acid, [(1S)-1-carboxy-2-[(phenylmethyl)thio]ethyl]azanyl ester
Identifiers:
SMILES:
O=C(O)[C@H](CSCc1ccccc1)N=C(O)OCc1ccccc1
InChI:
InChI=1S/C18H19NO4S/c20-17(21)16(13-24-12-15-9-5-2-6-10-15)19-18(22)23-11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,19,22)(H,20,21)/t16-/m0/s1
Key Properties
Melting Point
94-95 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 345.42 g/mol | CAS Common Chemistry |
| 345.42000000000013 g/mol | RDKit | |
| 345.10347908800003 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)O)CSCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H19NO4S/c20-17(21)16(13-24-12-15-9-5-2-6-10-15)19-18(22)23-11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,19,22)(H,20,21)/t16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ATPNWHGYKFXQNF-INIZCTEOSA-N | CAS Common Chemistry |
| Melting Point | 94-95 °C | CAS Common Chemistry |
| Name | N-[(Phenylmethoxy)carbonyl]-S-(phenylmethyl)-L-cysteine | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 3.503800000000002 | RDKit |
| Molar Refractivity | 95.32260000000004 | RDKit |
