(2S)-1-[(2S)-2-[(9-oxo-9H-fluoren-4-yl)formamido]propanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 211672
• Molecular Formular: C22H20N2O5
• Molecular Mass: 392.4046
• Monoisotopic Mass: 392.13722175
• SMILES: c12c(C(=O)c3c1cccc3)cccc2C(=O)N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)C
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cccc2c1c1ccccc1C2=O)C
• InChI: InChI=1S/C22H20N2O5/c1-12(21(27)24-11-5-10-17(24)22(28)29)23-20(26)16-9-4-8-15-18(16)13-6-2-3-7-14(13)19(15)25/h2-4,6-9,12,17H,5,10-11H2,1H3,(H,23,26)(H,28,29)/t12-,17-/m0/s1
• InChIKey: KXXHOECYJHDUAZ-SJCJKPOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S)-2-[(9-oxo-9H-fluoren-4-yl)formamido]propanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(2S)-2-[(9-oxofluoren-4-yl)formamido]propanoyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164267582
• PubChem CID: 11876596

CALCULATED PROPERTIES

• Acid pKa: 3.6401997
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.10722169
• LogD (pH = 7.4): -1.364798
• Log P: 1.9637889
• Molar Refractivity: 105.2518 cm^3
• Polarizability: 41.171665 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds