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

• ChemBase ID: 809248
• Molecular Formular: C17H19NO4
• Molecular Mass: 301.33706
• Monoisotopic Mass: 301.13140809
• SMILES: [C@@H](C(=O)O)(c1ccc2c(cccc2)c1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](c1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C17H19NO4/c1-17(2,3)22-16(21)18-14(15(19)20)13-9-8-11-6-4-5-7-12(11)10-13/h4-10,14H,1-3H3,(H,18,21)(H,19,20)/t14-/m0/s1
• InChIKey: MQCLXWDVGKUKHB-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(naphthalen-2-yl)acetic acid
• IUPAC Traditional name: (S)-[(tert-butoxycarbonyl)amino](naphthalen-2-yl)acetic acid
• Synonyms: (2S)-2-[(TERT-BUTOXY)CARBONYLAMINO]-2-(2-NAPHTHYL)ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.0398674
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7992829
• LogD (pH = 7.4): 0.13476974
• Log P: 3.270528
• Molar Refractivity: 81.6845 cm^3
• Polarizability: 33.12193 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%