methyl 2-amino-4-(methylsulfanyl)butanoate hydrochloride

• ChemBase ID: 107910
• Molecular Formular: C6H14ClNO2S
• Molecular Mass: 199.69886
• Monoisotopic Mass: 199.04337737
• SMILES: Cl.COC(=O)C(N)CCSC
• Canonical SMILES: CSCCC(C(=O)OC)N.Cl
• InChI: InChI=1S/C6H13NO2S.ClH/c1-9-6(8)5(7)3-4-10-2;/h5H,3-4,7H2,1-2H3;1H
• InChIKey: MEVUPUNLVKELNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-(methylsulfanyl)butanoate hydrochloride
• IUPAC Traditional name: methyl 2-amino-4-(methylsulfanyl)butanoate hydrochloride
• Synonyms: methyl 2-amino-4-(methylthio)butanoate hydrochloride; DL-METHIONINE METHYL ESTER HCl

Database IDs

• CAS Number: 16118-36-8
• MDL Number: MFCD00067540
• PubChem SID: 162088808
• PubChem CID: 12888615

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6321867
• LogD (pH = 7.4): -0.06930845
• Log P: 0.21861112
• Molar Refractivity: 42.3551 cm^3
• Polarizability: 17.147015 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): -0.071

Product Information

• Purity: 95%
• Salt Data: HCl

DETAILS

MP Biomedicals - 05205442

MP Biomedicals Rare Chemical collection