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

• ChemBase ID: 195319
• Molecular Formular: C25H26ClNO6S
• Molecular Mass: 503.99504
• Monoisotopic Mass: 503.11693624
• SMILES: c12c(c(cc(=O)o1)CCC)cc(c(c2)OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCSC)Cl
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1Cl)CCC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C25H26ClNO6S/c1-3-7-17-12-23(28)32-21-14-22(19(26)13-18(17)21)33-24(29)20(10-11-34-2)27-25(30)31-15-16-8-5-4-6-9-16/h4-6,8-9,12-14,20H,3,7,10-11,15H2,1-2H3,(H,27,30)/t20-/m0/s1
• InChIKey: FFHRCXUGGIBGPZ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251229
• PubChem CID: 16398556

CALCULATED PROPERTIES

• Acid pKa: 12.325897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.641871
• LogD (pH = 7.4): 5.641866
• Log P: 5.641871
• Molar Refractivity: 131.5921 cm^3
• Polarizability: 51.339203 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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