3-[(3,5-dimethylphenyl)formamido]propanoic acid

• ChemBase ID: 279998
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: c1(C(=O)NCCC(=O)O)cc(cc(c1)C)C
• Canonical SMILES: O=C(c1cc(C)cc(c1)C)NCCC(=O)O
• InChI: InChI=1S/C12H15NO3/c1-8-5-9(2)7-10(6-8)12(16)13-4-3-11(14)15/h5-7H,3-4H2,1-2H3,(H,13,16)(H,14,15)
• InChIKey: KIXMIPJRIDHAJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,5-dimethylphenyl)formamido]propanoic acid
• IUPAC Traditional name: 3-[(3,5-dimethylphenyl)formamido]propanoic acid
• Synonyms: 3-[(3,5-dimethylbenzoyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD08445179
• PubChem SID: 164335908
• PubChem CID: 16228593

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6263388
• LogD (pH = 7.4): -1.1245944
• Log P: 1.789401
• Molar Refractivity: 60.8995 cm^3
• Polarizability: 22.749409 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.3659883

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.72

Product Information

• Purity: 95%