3-methyl-2-[2-(naphthalen-1-yl)acetamido]butanoic acid

• ChemBase ID: 233548
• Molecular Formular: C17H19NO3
• Molecular Mass: 285.33766
• Monoisotopic Mass: 285.13649347
• SMILES: C(=O)(NC(C(=O)O)C(C)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(Cc1cccc2c1cccc2)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C17H19NO3/c1-11(2)16(17(20)21)18-15(19)10-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,11,16H,10H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: UCAURZDMFQZLRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-[2-(naphthalen-1-yl)acetamido]butanoic acid
• IUPAC Traditional name: 3-methyl-2-[2-(naphthalen-1-yl)acetamido]butanoic acid
• Synonyms: 3-methyl-2-[(1-naphthylacetyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD05264675
• PubChem SID: 164289458
• PubChem CID: 3853967

CALCULATED PROPERTIES

• Acid pKa: 4.212329
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6444223
• LogD (pH = 7.4): -0.07358301
• Log P: 2.951447
• Molar Refractivity: 80.1088 cm^3
• Polarizability: 32.441 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 3.408

Product Information

• Purity: 95%