(2R)-2-acetamido-2-(naphthalen-1-yl)acetic acid

• ChemBase ID: 801408
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: [C@H](C(=O)O)(c1c2ccccc2ccc1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@H](c1cccc2c1cccc2)C(=O)O
• InChI: InChI=1S/C14H13NO3/c1-9(16)15-13(14(17)18)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13H,1H3,(H,15,16)(H,17,18)/t13-/m1/s1
• InChIKey: KLRUNOLBCBCQSE-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-acetamido-2-(naphthalen-1-yl)acetic acid
• IUPAC Traditional name: (R)-acetamido(naphthalen-1-yl)acetic acid
• Synonyms: (2R)-(ACETYLAMINO)(1-NAPHTHYL)ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.035388
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.12173983
• LogD (pH = 7.4): -1.5411446
• Log P: 1.5972772
• Molar Refractivity: 66.2553 cm^3
• Polarizability: 26.90746 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%