2-[2-(phenylformamido)acetamido]acetic acid

• ChemBase ID: 108417
• Molecular Formular: C11H12N2O4
• Molecular Mass: 236.22398
• Monoisotopic Mass: 236.07970687
• SMILES: OC(=O)CNC(=O)CNC(=O)c1ccccc1
• Canonical SMILES: O=C(CNC(=O)c1ccccc1)NCC(=O)O
• InChI: InChI=1S/C11H12N2O4/c14-9(12-7-10(15)16)6-13-11(17)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,14)(H,13,17)(H,15,16)
• InChIKey: FWYPSSZPXQVFRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(phenylformamido)acetamido]acetic acid
• IUPAC Traditional name: [2-(phenylformamido)acetamido]acetic acid
• Synonyms: BENZOYLGLYCYLGLYCINE

Database IDs

• CAS Number: 1145-32-0
• PubChem SID: 162094306
• PubChem CID: 96770

CALCULATED PROPERTIES

• Acid pKa: 3.3890889
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.677748
• LogD (pH = 7.4): -3.9853868
• Log P: -0.5797378
• Molar Refractivity: 58.9212 cm^3
• Polarizability: 22.354456 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05207284

MP Biomedicals Rare Chemical collection