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

• ChemBase ID: 212949
• Molecular Formular: C21H20N2O5S
• Molecular Mass: 412.4589
• Monoisotopic Mass: 412.10929275
• SMILES: c12c(C(=O)c3c1cccc3)cccc2C(=O)N[C@H](C(=O)NCC(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)NCC(=O)O)NC(=O)c1cccc2c1c1ccccc1C2=O
• InChI: InChI=1S/C21H20N2O5S/c1-29-10-9-16(21(28)22-11-17(24)25)23-20(27)15-8-4-7-14-18(15)12-5-2-3-6-13(12)19(14)26/h2-8,16H,9-11H2,1H3,(H,22,28)(H,23,27)(H,24,25)/t16-/m0/s1
• InChIKey: UKDVGYFSJQLXSK-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268859
• PubChem CID: 7095230

CALCULATED PROPERTIES

• Acid pKa: 3.7039886
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.02117352
• LogD (pH = 7.4): -1.5300775
• Log P: 1.7737875
• Molar Refractivity: 110.1575 cm^3
• Polarizability: 43.12063 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