3-[(2H5)phenylcarbamoyl]propanoic acid

• ChemBase ID: 160712
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: c1cccc(c1)NC(=O)CCC(=O)O
• Canonical SMILES: O=C(Nc1ccccc1)CCC(=O)O
• InChI: InChI=1S/C10H11NO3/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
• InChIKey: KTFGFGGLCMGYTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(^2H₅)phenylcarbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(^2H₅)phenylcarbamoyl]propanoic acid
• Synonyms: N-Phenyl-d5-succinamic Acid; Butanedioic Acid Anilide-d5; 4-Oxo-4-(phenyl-d5-amino)-butanoic Acid; 4-Anilino-4-oxobutanoic Acid-d5

Database IDs

• CAS Number: 840529-98-8
• PubChem SID: 162254847
• PubChem CID: 45038175

CALCULATED PROPERTIES

• Acid pKa: 4.269064
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.21773499
• LogD (pH = 7.4): -1.9494791
• Log P: 1.0358189
• Molar Refractivity: 51.8143 cm^3
• Polarizability: 19.454891 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A663952

The labelled metabolite (MII) of Suberoylanilide Hydroxamic Acid (S688700).

REFERENCES

• Sun, W.S., et al.: J. Med. Chem., 46, 5619 (2003)