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

• ChemBase ID: 263301
• Molecular Formular: C17H19NO3
• Molecular Mass: 285.33766
• Monoisotopic Mass: 285.13649347
• SMILES: C(NC(=O)Cc1cc2c(cc1)cccc2)(C(=O)O)C(C)C
• Canonical SMILES: O=C(NC(C(=O)O)C(C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C17H19NO3/c1-11(2)16(17(20)21)18-15(19)10-12-7-8-13-5-3-4-6-14(13)9-12/h3-9,11,16H,10H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: KYYXUCOBOBVOGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09804624
• PubChem SID: 164319211
• PubChem CID: 20112800

CALCULATED PROPERTIES

• Acid pKa: 4.127358
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5637869
• LogD (pH = 7.4): -0.13009523
• Log P: 2.951447
• Molar Refractivity: 80.1088 cm^3
• Polarizability: 32.440388 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.188

Product Information

• Purity: 95%