2-[(4-tert-butylphenyl)formamido]acetic acid

• ChemBase ID: 230640
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: C(=O)(NCC(=O)O)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)NCC(=O)O
• InChI: InChI=1S/C13H17NO3/c1-13(2,3)10-6-4-9(5-7-10)12(17)14-8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
• InChIKey: DGHGSRKOCYEOSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-tert-butylphenyl)formamido]acetic acid
• IUPAC Traditional name: [(4-tert-butylphenyl)formamido]acetic acid
• Synonyms: (4-tert-Butyl-benzoylamino)-acetic acid

Database IDs

• CAS Number: 87015-91-6
• MDL Number: MFCD00020448
• PubChem SID: 164286550
• PubChem CID: 703947

CALCULATED PROPERTIES

• Acid pKa: 3.3529034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.061947513
• LogD (pH = 7.4): -1.343747
• Log P: 2.0706017
• Molar Refractivity: 64.7836 cm^3
• Polarizability: 24.656195 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.48

Product Information

• Purity: 95%