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

• ChemBase ID: 38629
• Molecular Formular: C24H22N2O4
• Molecular Mass: 402.44248
• Monoisotopic Mass: 402.15795719
• SMILES: c1nccc(c1)C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@@H](Cc1ccncc1)CC(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H22N2O4/c27-23(28)14-17(13-16-9-11-25-12-10-16)26-24(29)30-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,17,22H,13-15H2,(H,26,29)(H,27,28)/t17-/m0/s1
• InChIKey: ZHEGVQVHZCLRTM-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01861059
• PubChem SID: 161001936
• PubChem CID: 2761652

CALCULATED PROPERTIES

• Acid pKa: 3.9867077
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1764617
• LogD (pH = 7.4): 0.5626294
• Log P: 2.4705806
• Molar Refractivity: 111.6635 cm^3
• Polarizability: 44.5329 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