(2S)-1-[(2S)-3-methyl-2-[(9-oxo-9H-fluoren-4-yl)formamido]butanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 212064
• Molecular Formular: C24H24N2O5
• Molecular Mass: 420.45776
• Monoisotopic Mass: 420.16852188
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c3c(C(=O)c4c3cccc4)ccc2)C(C)C)[C@H](C(=O)O)CCC1
• Canonical SMILES: CC([C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)c1cccc2c1c1ccccc1C2=O)C
• InChI: InChI=1S/C24H24N2O5/c1-13(2)20(23(29)26-12-6-11-18(26)24(30)31)25-22(28)17-10-5-9-16-19(17)14-7-3-4-8-15(14)21(16)27/h3-5,7-10,13,18,20H,6,11-12H2,1-2H3,(H,25,28)(H,30,31)/t18-,20-/m0/s1
• InChIKey: JRQNBFOSWVZOLC-ICSRJNTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S)-3-methyl-2-[(9-oxo-9H-fluoren-4-yl)formamido]butanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(2S)-3-methyl-2-[(9-oxofluoren-4-yl)formamido]butanoyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164267974
• PubChem CID: 11876672

CALCULATED PROPERTIES

• Acid pKa: 3.7680452
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1182078
• LogD (pH = 7.4): -0.42548794
• Log P: 2.851284
• Molar Refractivity: 114.2474 cm^3
• Polarizability: 44.849144 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds