(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(naphthalen-2-yl)butanoic acid

• ChemBase ID: 809760
• Molecular Formular: C19H23NO4
• Molecular Mass: 329.39022
• Monoisotopic Mass: 329.16270822
• SMILES: C(=O)([C@H](CCc1ccc2c(cccc2)c1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)CCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H23NO4/c1-19(2,3)24-18(23)20-16(17(21)22)11-9-13-8-10-14-6-4-5-7-15(14)12-13/h4-8,10,12,16H,9,11H2,1-3H3,(H,20,23)(H,21,22)/t16-/m0/s1
• InChIKey: RBGNOZINYUCSMY-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(naphthalen-2-yl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-(naphthalen-2-yl)butanoic acid
• Synonyms: (S)-2-TERT-BUTOXYCARBONYLAMINO-4-NAPHTHALEN-2-YL-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.1757274
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6620743
• LogD (pH = 7.4): 0.95393366
• Log P: 4.003758
• Molar Refractivity: 91.0405 cm^3
• Polarizability: 36.810402 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%