2-{methyl[(naphthalen-1-yl)carbamoyl]amino}acetic acid

• ChemBase ID: 279365
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: C(=O)(Nc1c2c(ccc1)cccc2)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(C(=O)Nc1cccc2c1cccc2)C
• InChI: InChI=1S/C14H14N2O3/c1-16(9-13(17)18)14(19)15-12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,9H2,1H3,(H,15,19)(H,17,18)
• InChIKey: UQHIRNAUVCXKMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{methyl[(naphthalen-1-yl)carbamoyl]amino}acetic acid
• IUPAC Traditional name: {methyl[(naphthalen-1-yl)carbamoyl]amino}acetic acid
• Synonyms: 2-{methyl[(naphthalen-1-yl)carbamoyl]amino}acetic acid

Database IDs

• MDL Number: MFCD09050654
• PubChem SID: 164335275
• PubChem CID: 16778179

CALCULATED PROPERTIES

• Acid pKa: 4.0287776
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.31034994
• LogD (pH = 7.4): -1.3501105
• Log P: 1.7922229
• Molar Refractivity: 71.9259 cm^3
• Polarizability: 28.035952 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 2.065

Product Information

• Purity: 95%