4-nitrophenyl (2S)-3-carbamoyl-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoate

• ChemBase ID: 796965
• Molecular Formular: C25H21N3O7
• Molecular Mass: 475.45014
• Monoisotopic Mass: 475.13795003
• SMILES: C(=O)([C@H](CC(=O)N)NC(=O)OCC1c2ccccc2c2ccccc12)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc(cc1)[N+](=O)[O-])CC(=O)N)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H21N3O7/c26-23(29)13-22(24(30)35-16-11-9-15(10-12-16)28(32)33)27-25(31)34-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H2,26,29)(H,27,31)/t22-/m0/s1
• InChIKey: MPNFRQBESOZRJG-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl (2S)-3-carbamoyl-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoate
• IUPAC Traditional name: 4-nitrophenyl (2S)-3-carbamoyl-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoate
• Synonyms: (S)-4-Nitrophenyl 2-((((9H-fluoren-9-yl)Methoxy)carbonyl)aMino)-4-aMino-4-oxobutanoate

Database IDs

• CAS Number: 71989-17-8

CALCULATED PROPERTIES

• Acid pKa: 12.783516
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3403993
• LogD (pH = 7.4): 3.3403976
• Log P: 3.3403993
• Molar Refractivity: 123.3019 cm^3
• Polarizability: 48.758698 Å^3
• Polar Surface Area: 150.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%