(2S)-2-[(2S)-4-methyl-2-[(9-oxo-9H-fluoren-4-yl)formamido]pentanamido]propanoic acid

• ChemBase ID: 213605
• 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: CC(C[C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)c1cccc2c1c1ccccc1C2=O)C
• InChI: InChI=1S/C23H24N2O5/c1-12(2)11-18(22(28)24-13(3)23(29)30)25-21(27)17-10-6-9-16-19(17)14-7-4-5-8-15(14)20(16)26/h4-10,12-13,18H,11H2,1-3H3,(H,24,28)(H,25,27)(H,29,30)/t13-,18-/m0/s1
• InChIKey: LSLZGLIKJMEDPP-UGSOOPFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269515
• PubChem CID: 7096541

CALCULATED PROPERTIES

• Polarizability: 43.734882 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.8193307
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2617002
• LogD (pH = 7.4): -0.30816752
• Log P: 2.9452336
• Molar Refractivity: 111.2363 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds