ethyl 2-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C27H40N2O5S — CID 87751263

IUPACethyl 2-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCCOC(=O)CN(Cc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cs1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H40N2O5S/c1-11-33-22(30)15-29(24(32)34-27(8,9)10)14-21-28-20(16-35-21)17-12-18(25(2,3)4)23(31)19(13-17)26(5,6)7/h12-13,16,31H,11,14-15H2,1-10H3
InChIKeyXTLOZUOPYBUIRW-UHFFFAOYSA-N
MW504.69 g/mol
LogP6.41
Rot. Bonds6

About ethyl 2-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

ethyl 2-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 87751263) has the molecular formula C27H40N2O5S and a molecular weight of 504.69 g/mol. Its IUPAC name is ethyl 2-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID87751263
Molecular FormulaC27H40N2O5S
Molecular Weight504.69 g/mol
Exact Mass504.27
IUPAC Nameethyl 2-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCCOC(=O)CN(Cc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cs1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H40N2O5S/c1-11-33-22(30)15-29(24(32)34-27(8,9)10)14-21-28-20(16-35-21)17-12-18(25(2,3)4)23(31)19(13-17)26(5,6)7/h12-13,16,31H,11,14-15H2,1-10H3
InChIKeyXTLOZUOPYBUIRW-UHFFFAOYSA-N
XLogP6.41
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.69
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 87751263) is ethyl 2-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is CCOC(=O)CN(Cc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cs1)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is XTLOZUOPYBUIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O5S/c1-11-33-22(30)15-29(24(32)34-27(8,9)10)14-21-28-20(16-35-21)17-12-18(25(2,3)4)23(31)19(13-17)26(5,6)7/h12-13,16,31H,11,14-15H2,1-10H3.
What are the key properties of ethyl 2-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
ethyl 2-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 504.69 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 87751263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).