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

• ChemBase ID: 211983
• Molecular Formular: C23H24N2O5
• Molecular Mass: 408.44706
• Monoisotopic Mass: 408.16852188
• SMILES: c12c(C(=O)c3c1cccc3)cccc2C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(CC)C)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)c1cccc2c1c1ccccc1C2=O)C)C
• InChI: InChI=1S/C23H24N2O5/c1-4-12(2)19(23(29)30)25-21(27)13(3)24-22(28)17-11-7-10-16-18(17)14-8-5-6-9-15(14)20(16)26/h5-13,19H,4H2,1-3H3,(H,24,28)(H,25,27)(H,29,30)/t12?,13-,19-/m0/s1
• InChIKey: VUXPFBKNAUETSW-SVAVKZNOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267893
• PubChem CID: 16404188

CALCULATED PROPERTIES

• Acid pKa: 3.8115475
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3321409
• LogD (pH = 7.4): -0.23385566
• Log P: 3.0231872
• Molar Refractivity: 111.1593 cm^3
• Polarizability: 43.734886 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds