(2R)-2-amino-3-(arsonosulfanyl)propanoic acid

• ChemBase ID: 3039
• Molecular Formular: C3H8AsNO5S
• Molecular Mass: 245.08592
• Monoisotopic Mass: 244.93391436
• SMILES: N[C@@H](CS[As](=O)(O)O)C(=O)O
• Canonical SMILES: OC(=O)[C@H](CS[As](=O)(O)O)N
• InChI: InChI=1S/C3H8AsNO5S/c5-2(3(6)7)1-11-4(8,9)10/h2H,1,5H2,(H,6,7)(H2,8,9,10)/t2-/m0/s1
• InChIKey: XSWAJYRRDHPZDP-REOHCLBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(arsonosulfanyl)propanoic acid
• IUPAC Traditional name: S-arsonocysteine
• Synonyms: CSR; S-Arsonocysteine

Database IDs

• PubChem SID: 160966486; 46508550
• PubChem CID: 17753924

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0999268
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.9225845
• LogD (pH = 7.4): -6.782145
• Log P: -4.1487083
• Molar Refractivity: 34.008 cm^3
• Polarizability: 17.365194 Å^3
• Polar Surface Area: 120.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.95
• LOG S: -0.78
• Solubility (Water): 4.04e+01 g/l

DETAILS

DrugBank - DB03352

Drug information: experimental