(2S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-[(naphthalen-2-yl)methyl]propanoic acid

• ChemBase ID: 810100
• Molecular Formular: C29H25NO4
• Molecular Mass: 451.5131
• Monoisotopic Mass: 451.17835829
• SMILES: C(=O)([C@@H](Cc1ccc2c(cccc2)c1)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@@H](C(=O)O)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C29H25NO4/c31-28(32)22(16-19-13-14-20-7-1-2-8-21(20)15-19)17-30-29(33)34-18-27-25-11-5-3-9-23(25)24-10-4-6-12-26(24)27/h1-15,22,27H,16-18H2,(H,30,33)(H,31,32)/t22-/m0/s1
• InChIKey: ARNXVBNFGHHUOX-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-[(naphthalen-2-yl)methyl]propanoic acid
• IUPAC Traditional name: (2S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-(naphthalen-2-ylmethyl)propanoic acid
• Synonyms: (S)-2-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-METHYL]-3-NAPHTHALEN-2-YL-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.428892
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.7194138
• LogD (pH = 7.4): 2.9588385
• Log P: 5.8244014
• Molar Refractivity: 130.5033 cm^3
• Polarizability: 52.999367 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%