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

• ChemBase ID: 181973
• Molecular Formular: C30H39N3O8S
• Molecular Mass: 601.71096
• Monoisotopic Mass: 601.24578622
• SMILES: c1(c(oc2c(c1=O)cc(c(c2)OC(=O)[C@H](NC(=O)OC(C)(C)C)C)CC)[C@H](NC(=O)OC(C)(C)C)C)c1nc(cs1)C
• Canonical SMILES: CCc1cc2c(cc1OC(=O)[C@H](NC(=O)OC(C)(C)C)C)oc(c(c2=O)c1scc(n1)C)[C@H](NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C30H39N3O8S/c1-11-18-12-19-21(13-20(18)39-26(35)17(4)33-28(37)41-30(8,9)10)38-24(16(3)32-27(36)40-29(5,6)7)22(23(19)34)25-31-15(2)14-42-25/h12-14,16-17H,11H2,1-10H3,(H,32,36)(H,33,37)/t16-,17-/m1/s1
• InChIKey: UKSXFIOZLZPPQH-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237883
• PubChem CID: 16395329

CALCULATED PROPERTIES

• Acid pKa: 12.557994
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.1642118
• LogD (pH = 7.4): 5.16421
• Log P: 5.164212
• Molar Refractivity: 156.8306 cm^3
• Polarizability: 60.70009 Å^3
• Polar Surface Area: 142.15 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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