methyl (2R)-2-amino-3-(methylsulfanyl)propanoate hydrochloride

• ChemBase ID: 180382
• Molecular Formular: C5H12ClNO2S
• Molecular Mass: 185.67228
• Monoisotopic Mass: 185.02772731
• SMILES: C(=O)([C@@H](N)CSC)OC.Cl
• Canonical SMILES: CSC[C@@H](C(=O)OC)N.Cl
• InChI: InChI=1S/C5H11NO2S.ClH/c1-8-5(7)4(6)3-9-2;/h4H,3,6H2,1-2H3;1H/t4-;/m0./s1
• InChIKey: HOOBCPSLMYVDBX-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-amino-3-(methylsulfanyl)propanoate hydrochloride
• IUPAC Traditional name: methyl (2R)-2-amino-3-(methylsulfanyl)propanoate hydrochloride
• Synonyms: (R)-methyl 2-amino-3-(methylthio)propanoate hydrochloride

Database IDs

• CAS Number: 34017-27-1
• PubChem SID: 164236292
• PubChem CID: 2763147

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5405077
• LogD (pH = 7.4): -0.15589252
• Log P: 0.0027439208
• Molar Refractivity: 37.6437 cm^3
• Polarizability: 15.314055 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true