3-{[2-carboxy-2-(phenylformamido)ethyl]disulfanyl}-2-(phenylformamido)propanoic acid

• ChemBase ID: 188375
• Molecular Formular: C20H20N2O6S2
• Molecular Mass: 448.5126
• Monoisotopic Mass: 448.07627837
• SMILES: N(C(=O)c1ccccc1)C(C(=O)O)CSSCC(NC(=O)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C(NC(=O)c1ccccc1)CSSCC(C(=O)O)NC(=O)c1ccccc1
• InChI: InChI=1S/C20H20N2O6S2/c23-17(13-7-3-1-4-8-13)21-15(19(25)26)11-29-30-12-16(20(27)28)22-18(24)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28)
• InChIKey: GUTXMPQWQSOAIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-carboxy-2-(phenylformamido)ethyl]disulfanyl}-2-(phenylformamido)propanoic acid
• IUPAC Traditional name: 3-{[2-carboxy-2-(phenylformamido)ethyl]disulfanyl}-2-(phenylformamido)propanoic acid

Database IDs

• PubChem SID: 164244285
• PubChem CID: 91286

CALCULATED PROPERTIES

• Acid pKa: 2.989745
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.3499713
• LogD (pH = 7.4): -4.8591323
• Log P: 1.9731579
• Molar Refractivity: 115.1004 cm^3
• Polarizability: 43.92961 Å^3
• Polar Surface Area: 132.8 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds