(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(pyridin-3-yl)butanoic acid

• ChemBase ID: 39440
• Molecular Formular: C24H22N2O4
• Molecular Mass: 402.44248
• Monoisotopic Mass: 402.15795719
• SMILES: n1cccc(c1)C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@@H](Cc1cccnc1)CC(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H22N2O4/c27-23(28)13-17(12-16-6-5-11-25-14-16)26-24(29)30-15-22-20-9-3-1-7-18(20)19-8-2-4-10-21(19)22/h1-11,14,17,22H,12-13,15H2,(H,26,29)(H,27,28)/t17-/m0/s1
• InChIKey: QBMDHZYUTBFELW-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(pyridin-3-yl)butanoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(pyridin-3-yl)butanoic acid
• Synonyms: Fmoc-(S)-3-amino-4-(3-pyridyl)-butyric acid

Database IDs

• MDL Number: MFCD01861057
• PubChem SID: 161002747
• PubChem CID: 2761648

CALCULATED PROPERTIES

• Acid pKa: 3.9752383
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1604636
• LogD (pH = 7.4): 0.53260314
• Log P: 2.679161
• Molar Refractivity: 111.6635 cm^3
• Polarizability: 44.533062 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false