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

• ChemBase ID: 212791
• Molecular Formular: C25H28N2O5
• Molecular Mass: 436.50022
• Monoisotopic Mass: 436.19982201
• SMILES: c12c(C(=O)c3c1cccc3)cccc2C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)c1cccc2c1c1ccccc1C2=O)C
• InChI: InChI=1S/C25H28N2O5/c1-13(2)12-19(24(30)27-21(14(3)4)25(31)32)26-23(29)18-11-7-10-17-20(18)15-8-5-6-9-16(15)22(17)28/h5-11,13-14,19,21H,12H2,1-4H3,(H,26,29)(H,27,30)(H,31,32)/t19-,21-/m0/s1
• InChIKey: ONLWPAAKHZOXHR-FPOVZHCZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268701
• PubChem CID: 16404662

CALCULATED PROPERTIES

• Acid pKa: 3.9196777
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2459898
• LogD (pH = 7.4): 0.6294125
• Log P: 3.8327286
• Molar Refractivity: 120.2319 cm^3
• Polarizability: 47.415085 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds