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

• ChemBase ID: 213008
• Molecular Formular: C22H22N2O5
• Molecular Mass: 394.42048
• Monoisotopic Mass: 394.15287181
• SMILES: c12c(C(=O)c3c1cccc3)cccc2C(=O)N[C@H](C(=O)NCC(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)NCC(=O)O)NC(=O)c1cccc2c1c1ccccc1C2=O)C
• InChI: InChI=1S/C22H22N2O5/c1-12(2)10-17(22(29)23-11-18(25)26)24-21(28)16-9-5-8-15-19(16)13-6-3-4-7-14(13)20(15)27/h3-9,12,17H,10-11H2,1-2H3,(H,23,29)(H,24,28)(H,25,26)/t17-/m0/s1
• InChIKey: WJKANCOTRLHQAL-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268918
• PubChem CID: 7095338

CALCULATED PROPERTIES

• Acid pKa: 3.803237
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.67739403
• LogD (pH = 7.4): -0.8844263
• Log P: 2.3764691
• Molar Refractivity: 106.7424 cm^3
• Polarizability: 41.895584 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