(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-(naphthalen-1-yl)acetic acid

• ChemBase ID: 809243
• Molecular Formular: C17H19NO4
• Molecular Mass: 301.33706
• Monoisotopic Mass: 301.13140809
• SMILES: [C@H](C(=O)O)(c1c2ccccc2ccc1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](c1cccc2c1cccc2)C(=O)O
• InChI: InChI=1S/C17H19NO4/c1-17(2,3)22-16(21)18-14(15(19)20)13-10-6-8-11-7-4-5-9-12(11)13/h4-10,14H,1-3H3,(H,18,21)(H,19,20)/t14-/m1/s1
• InChIKey: HRBQDQOOFCWHTR-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-2-(naphthalen-1-yl)acetic acid
• IUPAC Traditional name: (R)-[(tert-butoxycarbonyl)amino](naphthalen-1-yl)acetic acid
• Synonyms: (R)-TERT-BUTOXYCARBONYLAMINO-NAPHTHALEN-1-YL-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.049135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8081595
• LogD (pH = 7.4): 0.14031544
• Log P: 3.270528
• Molar Refractivity: 81.6845 cm^3
• Polarizability: 33.123013 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%