2-(phenylformamido)pentanedioic acid

• ChemBase ID: 257004
• Molecular Formular: C12H13NO5
• Molecular Mass: 251.23532
• Monoisotopic Mass: 251.07937252
• SMILES: C(=O)(NC(C(=O)O)CCC(=O)O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NC(C(=O)O)CCC(=O)O
• InChI: InChI=1S/C12H13NO5/c14-10(15)7-6-9(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: LPJXPACOXRZCCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylformamido)pentanedioic acid
• IUPAC Traditional name: 2-(phenylformamido)pentanedioic acid
• Synonyms: 2-(benzoylamino)pentanedioic acid

Database IDs

• MDL Number: MFCD09403120
• PubChem SID: 164312914
• PubChem CID: 111218

CALCULATED PROPERTIES

• Acid pKa: 3.333965
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8000095
• LogD (pH = 7.4): -5.797441
• Log P: 0.741159
• Molar Refractivity: 61.402 cm^3
• Polarizability: 23.525063 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 0.075

Product Information

• Purity: 95%