(2R)-2-acetamido-3-(naphthalen-2-yl)propanoic acid

• ChemBase ID: 77726
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: N(C(=O)C)[C@@H](C(=O)O)Cc1cc2ccccc2cc1
• Canonical SMILES: CC(=O)N[C@@H](C(=O)O)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C15H15NO3/c1-10(17)16-14(15(18)19)9-11-6-7-12-4-2-3-5-13(12)8-11/h2-8,14H,9H2,1H3,(H,16,17)(H,18,19)/t14-/m1/s1
• InChIKey: HGTIILKZSFKZMS-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-acetamido-3-(naphthalen-2-yl)propanoic acid
• IUPAC Traditional name: (2R)-2-acetamido-3-(naphthalen-2-yl)propanoic acid
• Synonyms: (2S)-2-(Acetylamino)-3-(naphth-2-yl)propanoic acid; N-Acetyl-3-(naphth-2-yl)-L-alanine

Database IDs

• CAS Number: 37439-99-9
• MDL Number: MFCD03094597
• PubChem SID: 162042595
• PubChem CID: 1268231

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 4.18106
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5493105
• LogD (pH = 7.4): -1.1603161
• Log P: 1.8859384
• Molar Refractivity: 71.0103 cm^3
• Polarizability: 28.753363 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Melting Point: 185-186°C

Safety Information

• Storage Warning: Irritant