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

• ChemBase ID: 812498
• Molecular Formular: C18H21NO4
• Molecular Mass: 315.36364
• Monoisotopic Mass: 315.14705816
• SMILES: C(=O)(C[C@@H](c1c2ccccc2ccc1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)C[C@@H](c1cccc2c1cccc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H21NO4/c1-18(2,3)23-17(22)19-15(11-16(20)21)14-10-6-8-12-7-4-5-9-13(12)14/h4-10,15H,11H2,1-3H3,(H,19,22)(H,20,21)/t15-/m0/s1
• InChIKey: YDSAGJMVVUBPOK-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(naphthalen-1-yl)propanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-3-(naphthalen-1-yl)propanoic acid
• Synonyms: BOC-(S)-3-AMINO-3-(1-NAPHTHYL)-PROPIONIC ACID

Database IDs

• CAS Number: 500770-68-3

CALCULATED PROPERTIES

• Acid pKa: 4.6209273
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4233615
• LogD (pH = 7.4): 0.6465793
• Log P: 3.3553514
• Molar Refractivity: 86.3088 cm^3
• Polarizability: 34.966133 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%