4-butyl-6-chloro-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 195524
• Molecular Formular: C26H28ClNO6S
• Molecular Mass: 518.02162
• Monoisotopic Mass: 517.1325863
• SMILES: c12c(c(cc(=O)o1)CCCC)cc(c(c2)OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCSC)Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCSC
• InChI: InChI=1S/C26H28ClNO6S/c1-3-4-10-18-13-24(29)33-22-15-23(20(27)14-19(18)22)34-25(30)21(11-12-35-2)28-26(31)32-16-17-8-6-5-7-9-17/h5-9,13-15,21H,3-4,10-12,16H2,1-2H3,(H,28,31)/t21-/m0/s1
• InChIKey: IWDQZPLEIOSPMB-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-6-chloro-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 4-butyl-6-chloro-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164251434
• PubChem CID: 16398597

CALCULATED PROPERTIES

• Acid pKa: 12.325895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.0864396
• LogD (pH = 7.4): 6.086435
• Log P: 6.0864396
• Molar Refractivity: 136.1931 cm^3
• Polarizability: 53.174118 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds