(2S)-2-amino-N-methoxy-N-methyl-4-(methylsulfanyl)butanamide hydrochloride

• ChemBase ID: 239404
• Molecular Formular: C7H17ClN2O2S
• Molecular Mass: 228.74008
• Monoisotopic Mass: 228.06992647
• SMILES: C(=O)(N(OC)C)[C@@H](N)CCSC.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)N(OC)C)N.Cl
• InChI: InChI=1S/C7H16N2O2S.ClH/c1-9(11-2)7(10)6(8)4-5-12-3;/h6H,4-5,8H2,1-3H3;1H/t6-;/m0./s1
• InChIKey: ZMHIOTWRSCDHLQ-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-methoxy-N-methyl-4-(methylsulfanyl)butanamide hydrochloride
• IUPAC Traditional name: (2S)-2-amino-N-methoxy-N-methyl-4-(methylsulfanyl)butanamide hydrochloride
• Synonyms: (2S)-2-amino-N-methoxy-N-methyl-4-(methylsulfanyl)butanamide hydrochloride

Database IDs

• MDL Number: MFCD22378739
• PubChem SID: 164295314
• PubChem CID: 71756407

CALCULATED PROPERTIES

• Acid pKa: 19.429295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7631717
• LogD (pH = 7.4): -1.1222546
• Log P: -0.13577048
• Molar Refractivity: 50.5518 cm^3
• Polarizability: 20.131798 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.27

Product Information

• Purity: 95%