(2R)-2-amino-3-[(dimethylarsanyl)sulfanyl]propanoic acid

• ChemBase ID: 3595
• Molecular Formular: C5H12AsNO2S
• Molecular Mass: 225.14088
• Monoisotopic Mass: 224.98047063
• SMILES: C[As](C)SC[C@H](N)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)CS[As](C)C
• InChI: InChI=1S/C5H12AsNO2S/c1-6(2)10-3-4(7)5(8)9/h4H,3,7H2,1-2H3,(H,8,9)/t4-/m0/s1
• InChIKey: UKLXSOVDMSQHMM-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-[(dimethylarsanyl)sulfanyl]propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-[(dimethylarsanyl)sulfanyl]propanoic acid
• Synonyms: S-(Dimethylarsenic)Cysteine

Database IDs

• PubChem SID: 46508261; 160967033
• PubChem CID: 17753880; 46936846

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.948378
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3205981
• LogD (pH = 7.4): -2.327214
• Log P: -2.3207214
• Molar Refractivity: 38.9961 cm^3
• Polarizability: 19.076212 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.07
• LOG S: -1.47
• Solubility (Water): 7.58e+00 g/l

DETAILS

DrugBank - DB03963

Drug information: experimental