(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(naphthalen-1-yl)butanoic acid

• ChemBase ID: 39326
• Molecular Formular: C19H23NO4
• Molecular Mass: 329.39022
• Monoisotopic Mass: 329.16270822
• SMILES: c1cc(c2c(c1)cccc2)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C[C@H](Cc1cccc2c1cccc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H23NO4/c1-19(2,3)24-18(23)20-15(12-17(21)22)11-14-9-6-8-13-7-4-5-10-16(13)14/h4-10,15H,11-12H2,1-3H3,(H,20,23)(H,21,22)/t15-/m0/s1
• InChIKey: JXDXPRAUFACOHG-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(naphthalen-1-yl)butanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-4-(naphthalen-1-yl)butanoic acid
• Synonyms: Boc-(S)-3-amino-4-(1-naphthyl)-butyric acid

Database IDs

• CAS Number: 219297-09-3
• MDL Number: MFCD01076282
• PubChem SID: 161002633
• PubChem CID: 2761619

CALCULATED PROPERTIES

• Acid pKa: 4.680669
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7642295
• LogD (pH = 7.4): 0.9863726
• Log P: 3.6440127
• Molar Refractivity: 91.0638 cm^3
• Polarizability: 36.810623 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false