(2S)-2-amino-3-[(dimethylarsoryl)sulfanyl]propanoic acid

• ChemBase ID: 3332
• Molecular Formular: C5H12AsNO3S
• Molecular Mass: 241.14028
• Monoisotopic Mass: 240.97538525
• SMILES: C[As](=O)(C)SC[C@@H](N)C(=O)O
• Canonical SMILES: OC(=O)[C@@H](CS[As](=O)(C)C)N
• InChI: InChI=1S/C5H12AsNO3S/c1-6(2,10)11-3-4(7)5(8)9/h4H,3,7H2,1-2H3,(H,8,9)/t4-/m1/s1
• InChIKey: HBKZDQYWGRUTJX-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-[(dimethylarsoryl)sulfanyl]propanoic acid
• IUPAC Traditional name: @cystein-S-yl cacodylate
• Synonyms: Cystein-S-Yl Cacodylate

Database IDs

• PubChem SID: 46504494; 160966773
• PubChem CID: 46936754

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6733432
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2663553
• LogD (pH = 7.4): -3.2745442
• Log P: -3.266389
• Molar Refractivity: 40.7702 cm^3
• Polarizability: 19.753166 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.39
• LOG S: -1.57
• Solubility (Water): 6.46e+00 g/l

DETAILS

DrugBank - DB03676

Drug information: experimental