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

• ChemBase ID: 212852
• Molecular Formular: C20H18N2O5
• Molecular Mass: 366.36732
• Monoisotopic Mass: 366.12157169
• SMILES: c12c(C(=O)c3c1cccc3)cccc2C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C
• Canonical SMILES: O=C([C@@H](NC(=O)c1cccc2c1c1ccccc1C2=O)C)N[C@H](C(=O)O)C
• InChI: InChI=1S/C20H18N2O5/c1-10(18(24)22-11(2)20(26)27)21-19(25)15-9-5-8-14-16(15)12-6-3-4-7-13(12)17(14)23/h3-11H,1-2H3,(H,21,25)(H,22,24)(H,26,27)/t10-,11-/m0/s1
• InChIKey: XUHNGXZBEKKOFD-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268762
• PubChem CID: 7095162

CALCULATED PROPERTIES

• Acid pKa: 3.6138146
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.19091097
• LogD (pH = 7.4): -1.647047
• Log P: 1.6911234
• Molar Refractivity: 97.5627 cm^3
• Polarizability: 38.218918 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds