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

• ChemBase ID: 213233
• Molecular Formular: C24H26N2O5
• Molecular Mass: 422.47364
• Monoisotopic Mass: 422.18417194
• SMILES: c12c(C(=O)c3c1cccc3)cccc2C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)c1cccc2c1c1ccccc1C2=O)C
• InChI: InChI=1S/C24H26N2O5/c1-12(2)19(23(29)26-20(13(3)4)24(30)31)25-22(28)17-11-7-10-16-18(17)14-8-5-6-9-15(14)21(16)27/h5-13,19-20H,1-4H3,(H,25,28)(H,26,29)(H,30,31)/t19-,20-/m0/s1
• InChIKey: GFWXFSZVPKGRLA-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269143
• PubChem CID: 16404938

CALCULATED PROPERTIES

• Acid pKa: 3.8680673
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8296158
• LogD (pH = 7.4): 0.23631267
• Log P: 3.4661138
• Molar Refractivity: 115.5539 cm^3
• Polarizability: 45.574734 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