ethyl 2-amino-3-(benzylsulfanyl)propanoate hydrochloride

• ChemBase ID: 153572
• Molecular Formular: C12H18ClNO2S
• Molecular Mass: 275.79482
• Monoisotopic Mass: 275.0746775
• SMILES: CCOC(=O)C(CSCc1ccccc1)N.Cl
• Canonical SMILES: CCOC(=O)C(CSCc1ccccc1)N.Cl
• InChI: InChI=1S/C12H17NO2S.ClH/c1-2-15-12(14)11(13)9-16-8-10-6-4-3-5-7-10;/h3-7,11H,2,8-9,13H2,1H3;1H
• InChIKey: PGEVGMOTJUZUKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-3-(benzylsulfanyl)propanoate hydrochloride
• IUPAC Traditional name: ethyl 2-amino-3-(benzylsulfanyl)propanoate hydrochloride
• Synonyms: S-Benzyl-L-cysteine ethyl ester hydrochloride

Database IDs

• CAS Number: 52844-67-4
• MDL Number: MFCD00038909
• PubChem SID: 162247711
• PubChem CID: 24212140

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44623604
• LogD (pH = 7.4): 1.8245913
• Log P: 1.980247
• Molar Refractivity: 67.0541 cm^3
• Polarizability: 26.728975 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C12H17NO2S · HCl