4-[(2S)-3-methyl-2-[(9-oxo-9H-fluoren-4-yl)formamido]butanamido]butanoic acid

• ChemBase ID: 211720
• Molecular Formular: C23H24N2O5
• Molecular Mass: 408.44706
• Monoisotopic Mass: 408.16852188
• SMILES: c12c(C(=O)c3c1cccc3)cccc2C(=O)N[C@H](C(=O)NCCCC(=O)O)C(C)C
• Canonical SMILES: OC(=O)CCCNC(=O)[C@H](C(C)C)NC(=O)c1cccc2c1c1ccccc1C2=O
• InChI: InChI=1S/C23H24N2O5/c1-13(2)20(23(30)24-12-6-11-18(26)27)25-22(29)17-10-5-9-16-19(17)14-7-3-4-8-15(14)21(16)28/h3-5,7-10,13,20H,6,11-12H2,1-2H3,(H,24,30)(H,25,29)(H,26,27)/t20-/m0/s1
• InChIKey: RJIXEWLMXVOPGB-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-3-methyl-2-[(9-oxo-9H-fluoren-4-yl)formamido]butanamido]butanoic acid
• IUPAC Traditional name: 4-[(2S)-3-methyl-2-[(9-oxofluoren-4-yl)formamido]butanamido]butanoic acid

Database IDs

• PubChem SID: 164267630
• PubChem CID: 7094407

CALCULATED PROPERTIES

• Acid pKa: 4.2828546
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.294916
• LogD (pH = 7.4): -0.4398843
• Log P: 2.5355282
• Molar Refractivity: 111.5188 cm^3
• Polarizability: 43.734882 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds