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

• ChemBase ID: 211243
• Molecular Formular: C22H22N2O5
• Molecular Mass: 394.42048
• Monoisotopic Mass: 394.15287181
• SMILES: c12c(C(=O)c3c1cccc3)cccc2C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C
• Canonical SMILES: O=C([C@@H](NC(=O)c1cccc2c1c1ccccc1C2=O)C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C22H22N2O5/c1-11(2)18(22(28)29)24-20(26)12(3)23-21(27)16-10-6-9-15-17(16)13-7-4-5-8-14(13)19(15)25/h4-12,18H,1-3H3,(H,23,27)(H,24,26)(H,28,29)/t12-,18-/m0/s1
• InChIKey: IVNLKFKYLUVUAS-SGTLLEGYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267153
• PubChem CID: 7094134

CALCULATED PROPERTIES

• Acid pKa: 3.749824
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.827947
• LogD (pH = 7.4): -0.7060917
• Log P: 2.5786185
• Molar Refractivity: 106.5583 cm^3
• Polarizability: 41.895584 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds