2-({[(tert-butoxy)carbonyl]amino}methyl)-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}acetate

• ChemBase ID: 181751
• Molecular Formular: C28H35N3O8S
• Molecular Mass: 573.6578
• Monoisotopic Mass: 573.2144861
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1CNC(=O)OC(C)(C)C)cc(c(c2)CC)OC(=O)CNC(=O)OC(C)(C)C
• Canonical SMILES: CCc1cc2c(cc1OC(=O)CNC(=O)OC(C)(C)C)oc(c(c2=O)c1scc(n1)C)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H35N3O8S/c1-9-16-10-17-19(11-18(16)37-21(32)13-30-26(35)39-28(6,7)8)36-20(12-29-25(34)38-27(3,4)5)22(23(17)33)24-31-15(2)14-40-24/h10-11,14H,9,12-13H2,1-8H3,(H,29,34)(H,30,35)
• InChIKey: TXXAZYZRJSNVLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(tert-butoxy)carbonyl]amino}methyl)-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}acetate
• IUPAC Traditional name: 2-{[(tert-butoxycarbonyl)amino]methyl}-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]acetate

Database IDs

• PubChem SID: 164237661
• PubChem CID: 3530401

CALCULATED PROPERTIES

• Acid pKa: 12.64828
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.1788726
• LogD (pH = 7.4): 4.178871
• Log P: 4.178873
• Molar Refractivity: 147.9179 cm^3
• Polarizability: 57.040108 Å^3
• Polar Surface Area: 142.15 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds