2-[(2S)-2-[(9-oxo-9H-fluoren-4-yl)formamido]-3-phenylpropanamido]acetic acid

• ChemBase ID: 211989
• Molecular Formular: C25H20N2O5
• Molecular Mass: 428.4367
• Monoisotopic Mass: 428.13722175
• SMILES: c12c(C(=O)c3c1cccc3)cccc2C(=O)N[C@H](C(=O)NCC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)CNC(=O)[C@@H](NC(=O)c1cccc2c1c1ccccc1C2=O)Cc1ccccc1
• InChI: InChI=1S/C25H20N2O5/c28-21(29)14-26-25(32)20(13-15-7-2-1-3-8-15)27-24(31)19-12-6-11-18-22(19)16-9-4-5-10-17(16)23(18)30/h1-12,20H,13-14H2,(H,26,32)(H,27,31)(H,28,29)/t20-/m0/s1
• InChIKey: PNGVZRNHKAANBJ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267899
• PubChem CID: 16404193

CALCULATED PROPERTIES

• Acid pKa: 3.7074597
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.98708194
• LogD (pH = 7.4): -0.5237684
• Log P: 2.7786853
• Molar Refractivity: 117.6878 cm^3
• Polarizability: 45.958633 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