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

• ChemBase ID: 153374
• Molecular Formular: C11H16ClNO2S
• Molecular Mass: 261.76824
• Monoisotopic Mass: 261.05902744
• SMILES: COC(=O)C(CSCc1ccccc1)N.Cl
• Canonical SMILES: COC(=O)C(CSCc1ccccc1)N.Cl
• InChI: InChI=1S/C11H15NO2S.ClH/c1-14-11(13)10(12)8-15-7-9-5-3-2-4-6-9;/h2-6,10H,7-8,12H2,1H3;1H
• InChIKey: QVJDVOZRQMIIHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16741-80-3
• EC Number: 240-803-5
• MDL Number: MFCD00034845
• PubChem SID: 162247513
• PubChem CID: 3084257

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.08911727
• LogD (pH = 7.4): 1.4676838
• Log P: 1.6234391
• Molar Refractivity: 62.3055 cm^3
• Polarizability: 24.886658 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C11H15NO2S · HCl