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

• ChemBase ID: 297939
• Molecular Formular: C18H21NO4
• Molecular Mass: 315.36364
• Monoisotopic Mass: 315.14705816
• SMILES: C[C@@](c1ccc2ccccc2c1)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(N[C@](c1ccc2c(c1)cccc2)(C(=O)O)C)OC(C)(C)C
• InChI: InChI=1S/C18H21NO4/c1-17(2,3)23-16(22)19-18(4,15(20)21)14-10-9-12-7-5-6-8-13(12)11-14/h5-11H,1-4H3,(H,19,22)(H,20,21)/t18-/m1/s1
• InChIKey: RMHJGGFLMZHGJB-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-2-(naphthalen-2-yl)propanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-2-(naphthalen-2-yl)propanoic acid
• Synonyms: Boc-D-2-Nal-OH; N-Boc-2-(2-naphthyl)-D-alanine; N-Boc-2-(2-萘基)-D-丙氨酸

Database IDs

• CAS Number: 76985-10-9
• MDL Number: MFCD00076900
• Beilstein Number: 4200660
• PubChem SID: 180683470
• PubChem CID: 57273336

CALCULATED PROPERTIES

• Acid pKa: 4.034135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2265558
• LogD (pH = 7.4): 0.5641291
• Log P: 3.7032938
• Molar Refractivity: 86.3978 cm^3
• Polarizability: 34.9636 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-96°C
• Optical Rotation: -45 (c=1 in ethanol)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%