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

• ChemBase ID: 213193
• 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(CC)C)C(C)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)c1cccc2c1c1ccccc1C2=O)C
• InChI: InChI=1S/C25H28N2O5/c1-5-14(4)21(25(31)32)27-24(30)20(13(2)3)26-23(29)18-12-8-11-17-19(18)15-9-6-7-10-16(15)22(17)28/h6-14,20-21H,5H2,1-4H3,(H,26,29)(H,27,30)(H,31,32)/t14?,20-,21-/m0/s1
• InChIKey: RDFLRSPDEUGIOC-CWKJCNCHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269103
• PubChem CID: 16404910

CALCULATED PROPERTIES

• Acid pKa: 3.919536
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.3238027
• LogD (pH = 7.4): 0.70728904
• Log P: 3.9106824
• Molar Refractivity: 120.1549 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