2-[(2-benzamidophenyl)formamido]butanedioic acid

• ChemBase ID: 192909
• Molecular Formular: C18H16N2O6
• Molecular Mass: 356.32944
• Monoisotopic Mass: 356.10083624
• SMILES: C(=O)(c1c(NC(=O)c2ccccc2)cccc1)NC(CC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CC(C(=O)O)NC(=O)c1ccccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C18H16N2O6/c21-15(22)10-14(18(25)26)20-17(24)12-8-4-5-9-13(12)19-16(23)11-6-2-1-3-7-11/h1-9,14H,10H2,(H,19,23)(H,20,24)(H,21,22)(H,25,26)
• InChIKey: MTYPLLWVQYHCDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-benzamidophenyl)formamido]butanedioic acid
• IUPAC Traditional name: 2-[(2-benzamidophenyl)formamido]butanedioic acid

Database IDs

• PubChem SID: 164248819
• PubChem CID: 2930321

CALCULATED PROPERTIES

• Log P: 2.1943827
• Molar Refractivity: 92.1805 cm^3
• Polarizability: 34.273415 Å^3
• Polar Surface Area: 132.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.0476708
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.8699779
• LogD (pH = 7.4): -3.6823096

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds