ethyl (2R)-2-amino-4-(methylsulfanyl)butanoate hydrochloride

• ChemBase ID: 83999
• Molecular Formular: C7H16ClNO2S
• Molecular Mass: 213.72544
• Monoisotopic Mass: 213.05902744
• SMILES: O(C(=O)[C@@H](CCSC)N)CC.Cl
• Canonical SMILES: CSCC[C@H](C(=O)OCC)N.Cl
• InChI: InChI=1S/C7H15NO2S.ClH/c1-3-10-7(9)6(8)4-5-11-2;/h6H,3-5,8H2,1-2H3;1H/t6-;/m1./s1
• InChIKey: KPWCQEUBJAIORR-FYZOBXCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R)-2-amino-4-(methylsulfanyl)butanoate hydrochloride
• IUPAC Traditional name: ethyl (2R)-2-amino-4-(methylsulfanyl)butanoate hydrochloride
• Synonyms: L-Methionine ethyl ester hydrochloride; (S)-Ethyl 2-amino-4-(methylthio)butanoate hydrochloride; Ethyl D-Methionine hydrochloride

Database IDs

• CAS Number: 2899-36-7; 7512-43-8
• MDL Number: MFCD00012508
• PubChem SID: 162071115
• PubChem CID: 44717125

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2750741
• LogD (pH = 7.4): 0.28765944
• Log P: 0.57541907
• Molar Refractivity: 47.1037 cm^3
• Polarizability: 18.982857 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-92°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%