(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid hydrochloride

• ChemBase ID: 103442
• Molecular Formular: C5H12ClNO2S
• Molecular Mass: 185.67228
• Monoisotopic Mass: 185.02772731
• SMILES: CC(C)([C@H](C(=O)O)N)S.Cl
• Canonical SMILES: N[C@H](C(S)(C)C)C(=O)O.Cl
• InChI: InChI=1S/C5H11NO2S.ClH/c1-5(2,9)3(6)4(7)8;/h3,9H,6H2,1-2H3,(H,7,8);1H/t3-;/m0./s1
• InChIKey: CZDHUFYOXKHLME-DFWYDOINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid hydrochloride
• IUPAC Traditional name: depen hydrochloride
• Synonyms: D-PENICILLAMINE; (S)-2-amino-3-mercapto-3-methylbutanoic acid hydrochloride

Database IDs

• CAS Number: 2219-30-9
• EC Number: 218-727-9
• PubChem SID: 162090594
• PubChem CID: 92173

CALCULATED PROPERTIES

• Acid pKa: 2.555553
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.1465738
• LogD (pH = 7.4): -2.1542492
• Log P: -2.1465182
• Molar Refractivity: 37.225 cm^3
• Polarizability: 15.067698 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C, Desiccate
• RTECS: YV9450000

Product Information

• Purity: ~99%
• Salt Data: HCl

DETAILS

MP Biomedicals - 02151806

Hydrochloride
Purity: ~99%
Crystalline