(2S)-3-{[(tert-butoxy)carbonyl]amino}-2-[(naphthalen-1-yl)methyl]propanoic acid

• ChemBase ID: 810091
• Molecular Formular: C19H23NO4
• Molecular Mass: 329.39022
• Monoisotopic Mass: 329.16270822
• SMILES: C(=O)([C@@H](Cc1c2ccccc2ccc1)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H](C(=O)O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C19H23NO4/c1-19(2,3)24-18(23)20-12-15(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: WXQGOWCFXXGOLZ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{[(tert-butoxy)carbonyl]amino}-2-[(naphthalen-1-yl)methyl]propanoic acid
• IUPAC Traditional name: (2S)-3-[(tert-butoxycarbonyl)amino]-2-(naphthalen-1-ylmethyl)propanoic acid
• Synonyms: (S)-2-(TERT-BUTOXYCARBONYLAMINO-METHYL)-3-NAPHTHALEN-1-YL-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.6321282
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7703345
• LogD (pH = 7.4): 0.9932089
• Log P: 3.6924703
• Molar Refractivity: 91.2965 cm^3
• Polarizability: 36.8107 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%