2-[2-(naphthalen-2-yl)acetamido]pentanedioic acid

• ChemBase ID: 257005
• Molecular Formular: C17H17NO5
• Molecular Mass: 315.32058
• Monoisotopic Mass: 315.11067265
• SMILES: C(=O)(NC(C(=O)O)CCC(=O)O)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(NC(C(=O)O)CCC(=O)O)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C17H17NO5/c19-15(18-14(17(22)23)7-8-16(20)21)10-11-5-6-12-3-1-2-4-13(12)9-11/h1-6,9,14H,7-8,10H2,(H,18,19)(H,20,21)(H,22,23)
• InChIKey: YIPVZWDTHNZXOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09359163
• PubChem SID: 164312915
• PubChem CID: 17565343

CALCULATED PROPERTIES

• Acid pKa: 3.6257906
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3016571
• LogD (pH = 7.4): -4.561308
• Log P: 1.7108011
• Molar Refractivity: 81.9036 cm^3
• Polarizability: 32.95644 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 1.592

Product Information

• Purity: 95%