2-[2-(naphthalen-1-yl)acetamido]propanoic acid

• ChemBase ID: 233090
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: C(=O)(NC(C(=O)O)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(Cc1cccc2c1cccc2)NC(C(=O)O)C
• InChI: InChI=1S/C15H15NO3/c1-10(15(18)19)16-14(17)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,10H,9H2,1H3,(H,16,17)(H,18,19)
• InChIKey: FUEHQQBAKMAHCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06347045
• PubChem SID: 164289000
• PubChem CID: 3862087

CALCULATED PROPERTIES

• Acid pKa: 4.1238728
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6729718
• LogD (pH = 7.4): -1.0198288
• Log P: 2.063952
• Molar Refractivity: 71.1132 cm^3
• Polarizability: 28.753048 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%