3-methyl-2-(phenylformamido)pentanoic acid

• ChemBase ID: 77414
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: N(C(=O)c1ccccc1)C(C(=O)O)C(CC)C
• Canonical SMILES: CCC(C(C(=O)O)NC(=O)c1ccccc1)C
• InChI: InChI=1S/C13H17NO3/c1-3-9(2)11(13(16)17)14-12(15)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: KCQBCDKSKWGCEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(phenylformamido)pentanoic acid
• IUPAC Traditional name: 3-methyl-2-(phenylformamido)pentanoic acid
• Synonyms: 2-(Benzoylamino)-3-methylpentanoic acid; 2-Benzoylamino-3-methyl-pentanoic acid

Database IDs

• CAS Number: 2901-99-7
• MDL Number: MFCD03964627
• PubChem SID: 162042287
• PubChem CID: 433619

CALCULATED PROPERTIES

• Acid pKa: 3.913195
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8333773
• LogD (pH = 7.4): -0.78035945
• Log P: 2.4263737
• Molar Refractivity: 64.2082 cm^3
• Polarizability: 24.733835 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 2.64

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%