3-[(3-hydroxyphenyl)carbamoyl]propanoic acid

• ChemBase ID: 310903
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: C(=O)(Nc1cc(O)ccc1)CCC(=O)O
• Canonical SMILES: O=C(Nc1cccc(c1)O)CCC(=O)O
• InChI: InChI=1S/C10H11NO4/c12-8-3-1-2-7(6-8)11-9(13)4-5-10(14)15/h1-3,6,12H,4-5H2,(H,11,13)(H,14,15)
• InChIKey: TYCMBBJHYNTEAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-hydroxyphenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(3-hydroxyphenyl)carbamoyl]propanoic acid
• Synonyms: 4-[(3-hydroxyphenyl)amino]-4-oxobutanoic acid

Database IDs

• CAS Number: 16141-43-8
• MDL Number: MFCD00761518

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8548527
• LogD (pH = 7.4): -2.4774547
• Log P: 0.7322536
• Molar Refractivity: 53.7952 cm^3
• Polarizability: 20.084852 Å^3
• Polar Surface Area: 86.63 Å^2