3-[(2-tert-butylphenyl)carbamoyl]propanoic acid

• ChemBase ID: 57351
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C(=O)(CCC(=O)O)Nc1c(cccc1)C(C)(C)C
• Canonical SMILES: O=C(Nc1ccccc1C(C)(C)C)CCC(=O)O
• InChI: InChI=1S/C14H19NO3/c1-14(2,3)10-6-4-5-7-11(10)15-12(16)8-9-13(17)18/h4-7H,8-9H2,1-3H3,(H,15,16)(H,17,18)
• InChIKey: OHADMZXCKCKARP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-tert-butylphenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(2-tert-butylphenyl)carbamoyl]propanoic acid
• Synonyms: 4-[(2-tert-Butylphenyl)amino]-4-oxobutanoic acid

Database IDs

• CAS Number: 904807-77-8
• MDL Number: MFCD06067116
• PubChem SID: 162062114
• PubChem CID: 6468356

CALCULATED PROPERTIES

• Acid pKa: 4.5751023
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.608273
• LogD (pH = 7.4): -0.16641892
• Log P: 2.5808752
• Molar Refractivity: 70.4802 cm^3
• Polarizability: 26.69568 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false