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Molecule
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
Identifiers
CAS Registry Number
3257-18-9
SMILES
O=C(O)[C@H](CSCc1ccccc1)N=C(O)OCc1ccccc1
InChI Key
ATPNWHGYKFXQNF-INIZCTEOSA-N
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
Names and Synonyms
- N-[(Phenylmethoxy)Carbonyl]-S-(Phenylmethyl)-L-Cysteine Common Name
- L-Cysteine, N-[(phenylmethoxy)carbonyl]-S-(phenylmethyl)- Synonym
- Alanine, 3-(benzylthio)-N-carboxy-, N-benzyl ester, L- Synonym
- Alanine, 3-(benzylthio)-N-carboxy-, benzyl ester Synonym
- N-[(Phenylmethoxy)carbonyl]-S-(phenylmethyl)-L-cysteine Synonym
- N-Carbobenzoxy-S-benzyl-L-cysteine Synonym
- N-(Benzyloxycarbonyl)-S-benzyl-L-cysteine Synonym
- S-Benzyl-N-carbobenzyloxy-L-cysteine Synonym
- S-Benzyl-N-(benzyloxycarbonyl)-L-cysteine Synonym
- NSC 164669 Synonym
- Benzeneacetic acid, [(1S)-1-carboxy-2-[(phenylmethyl)thio]ethyl]azanyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 345.42 g/mol | CAS Common Chemistry |
| 345.42000000000013 g/mol | RDKit | |
| 345.413 g/mol | chempirical lib | |
| 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 |
| 3.5038 | RDKit | |
| Molar Refractivity | 95.32260000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 345.10347908800003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 345.42 g/mol. Edit any field — others recompute live.
