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

• ChemBase ID: 1578
• Molecular Formular: C3H8AsNO3S
• Molecular Mass: 213.08712
• Monoisotopic Mass: 212.94408512
• SMILES: N[C@@H](CS[AsH]O)C(=O)O
• Canonical SMILES: O[AsH]SC[C@@H](C(=O)O)N
• InChI: InChI=1S/C3H8AsNO3S/c5-2(3(6)7)1-9-4-8/h2,4,8H,1,5H2,(H,6,7)/t2-/m0/s1
• InChIKey: SHJQITKLZDPXCU-REOHCLBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-[(hydroxyarsanyl)sulfanyl]propanoic acid
• IUPAC Traditional name: thiarsahydroxy-cysteine
• Synonyms: Thiarsahydroxy-Cysteine

Database IDs

• PubChem SID: 160965035; 46505856
• PubChem CID: 17753936; 46936222

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4745134
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.585469
• LogD (pH = 7.4): -3.6002274
• Log P: -3.5854044
• Molar Refractivity: 30.8005 cm^3
• Polarizability: 16.21583 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.98
• LOG S: -0.8
• Solubility (Water): 3.37e+01 g/l

DETAILS

DrugBank - DB01808

Drug information: experimental