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S-Phenyl-N-[(Phenylmethoxy)Carbonyl]-L-Cysteine
CAS: 159453-24-4 | C17H17NO4S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
159453-24-4
Molecular Formula:
C17H17NO4S
Molecular Mass:
331.39 g/mol
Names and Synonyms:
S-Phenyl-N-[(Phenylmethoxy)Carbonyl]-L-Cysteine
L-Cysteine, S-phenyl-N-[(phenylmethoxy)carbonyl]-
S-Phenyl-N-[(phenylmethoxy)carbonyl]-L-cysteine
N-Carbobenzoxy-S-phenyl-L-cysteine
N-Benzyloxycarbonyl-S-phenyl-L-cysteine
N-Carbobenzoxy-S-phenylcysteine
(2R)-2-(Phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoic acid
Identifiers:
SMILES:
O=C(O)[C@H](CSc1ccccc1)N=C(O)OCc1ccccc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 331.39 g/mol | CAS Common Chemistry |
| 331.3930000000001 g/mol | RDKit | |
| 331.08782902400003 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 89.88460000000005 | RDKit |
