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Molecule
N-Tert-Butoxycarbonyl-S-Benzyl-L-Cysteine
CAS: 5068-28-0 · C15H21NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5068-28-0
- Molecular Formula
- C15H21NO4S
- Molecular Mass
- 311.40 g/mol
Identifiers
CAS Registry Number
5068-28-0
SMILES
CC(C)(C)OC(O)=N[C@@H](CSCc1ccccc1)C(=O)O
InChI Key
IFVORPLRHYROAA-LBPRGKRZSA-N
InChI
InChI=1S/C15H21NO4S/c1-15(2,3)20-14(19)16-12(13(17)18)10-21-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1
Names and Synonyms
- N-Tert-Butoxycarbonyl-S-Benzyl-L-Cysteine Synonym
- L-Cysteine, N-[(1,1-dimethylethoxy)carbonyl]-S-(phenylmethyl)- Synonym
- Alanine, 3-(benzylthio)-N-carboxy-, N-tert-butyl ester, L- Synonym
- Alanine, 3-(benzylthio)-N-carboxy-, N-tert-butyl ester Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-S-(phenylmethyl)-L-cysteine Synonym
- N-tert-Butoxycarbonyl-S-benzyl-L-cysteine Synonym
- N-tert-Butyloxycarbonyl-S-benzyl-L-cysteine Synonym
- N-tert-Butoxycarbonyl-S-benzylcysteine Synonym
- NSC 164041 Synonym
- (2R)-3-Benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid Synonym
- (R)-3-(Benzylthio)-2-((tert-butoxycarbonyl)amino)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 311.40 g/mol | CAS Common Chemistry |
| 311.403 g/mol | RDKit | |
| 311.396 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CSCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H21NO4S/c1-15(2,3)20-14(19)16-12(13(17)18)10-21-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IFVORPLRHYROAA-LBPRGKRZSA-N | CAS Common Chemistry |
| Melting Point | 86-87 °C | CAS Common Chemistry |
| Name | N-tert-Butoxycarbonyl-S-benzyl-L-cysteine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 3.102100000000001 | RDKit |
| 3.1021 | RDKit | |
| 3.26 | chempirical lib | |
| Molar Refractivity | 84.92960000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 311.11912915199997 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 |
|---|
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 = 311.40 g/mol. Edit any field — others recompute live.
