3-[(carboxymethyl)sulfanyl]-2-(phenylformamido)propanoic acid

• ChemBase ID: 121784
• Molecular Formular: C12H13NO5S
• Molecular Mass: 283.30032
• Monoisotopic Mass: 283.05144352
• SMILES: C(=O)(NC(C(=O)O)CSCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CSCC(C(=O)O)NC(=O)c1ccccc1
• InChI: InChI=1S/C12H13NO5S/c14-10(15)7-19-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)
• InChIKey: ZNPRRHVZHMGIKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(carboxymethyl)sulfanyl]-2-(phenylformamido)propanoic acid
• IUPAC Traditional name: 3-[(carboxymethyl)sulfanyl]-2-(phenylformamido)propanoic acid
• Synonyms: 2-benzamido-3-((carboxymethyl)thio)propanoic acid

Database IDs

• PubChem SID: 162216137
• PubChem CID: 231318

CALCULATED PROPERTIES

• Acid pKa: 3.214239
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.1556218
• LogD (pH = 7.4): -5.987836
• Log P: 0.6965203
• Molar Refractivity: 69.2211 cm^3
• Polarizability: 26.591549 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true