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

• ChemBase ID: 213055
• Molecular Formular: C22H22N2O5S
• Molecular Mass: 426.48548
• Monoisotopic Mass: 426.12494281
• SMILES: c12c(C(=O)c3c1cccc3)cccc2C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)c1cccc2c1c1ccccc1C2=O
• InChI: InChI=1S/C22H22N2O5S/c1-12(22(28)29)23-21(27)17(10-11-30-2)24-20(26)16-9-5-8-15-18(16)13-6-3-4-7-14(13)19(15)25/h3-9,12,17H,10-11H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t12-,17-/m0/s1
• InChIKey: DQIMGUJERYDZPT-SJCJKPOMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268965
• PubChem CID: 16404826

CALCULATED PROPERTIES

• Acid pKa: 3.7230897
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5660458
• LogD (pH = 7.4): -0.9534743
• Log P: 2.3425517
• Molar Refractivity: 114.6514 cm^3
• Polarizability: 44.95891 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