tert-butyl N-[(1R)-1-[6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-2-yl]-3-(methylsulfanyl)propyl]carbamate

• ChemBase ID: 181764
• Molecular Formular: C24H30N2O5S2
• Molecular Mass: 490.6354
• Monoisotopic Mass: 490.15961407
• SMILES: c1(c(oc2c(c1=O)cc(c(c2)O)CC)[C@H](NC(=O)OC(C)(C)C)CCSC)c1nc(cs1)C
• Canonical SMILES: CSCC[C@H](c1oc2cc(O)c(cc2c(=O)c1c1scc(n1)C)CC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H30N2O5S2/c1-7-14-10-15-18(11-17(14)27)30-21(19(20(15)28)22-25-13(2)12-33-22)16(8-9-32-6)26-23(29)31-24(3,4)5/h10-12,16,27H,7-9H2,1-6H3,(H,26,29)/t16-/m1/s1
• InChIKey: FPEZFRFEXBMAMQ-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1R)-1-[6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-2-yl]-3-(methylsulfanyl)propyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1R)-1-[6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-2-yl]-3-(methylsulfanyl)propyl]carbamate

Database IDs

• PubChem SID: 164237674
• PubChem CID: 16395274

CALCULATED PROPERTIES

• Acid pKa: 6.6775737
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.74034
• LogD (pH = 7.4): 3.9854555
• Log P: 4.7680826
• Molar Refractivity: 132.0412 cm^3
• Polarizability: 50.600792 Å^3
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds