[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate

C18H25N5O3S — CID 8581661

IUPAC[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
SMILESCCC(C)(C)NC(=O)COC(=O)CSc1nnnn1-c1cc(C)ccc1C
InChIInChI=1S/C18H25N5O3S/c1-6-18(4,5)19-15(24)10-26-16(25)11-27-17-20-21-22-23(17)14-9-12(2)7-8-13(14)3/h7-9H,6,10-11H2,1-5H3,(H,19,24)
InChIKeyIFAPIZCIDJQURY-UHFFFAOYSA-N
MW391.50 g/mol
LogP2.22
Rot. Bonds8

About [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate

[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate (PubChem CID 8581661) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate.

Molecular Properties

Compound Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
PubChem CID8581661
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
SMILESCCC(C)(C)NC(=O)COC(=O)CSc1nnnn1-c1cc(C)ccc1C
InChIInChI=1S/C18H25N5O3S/c1-6-18(4,5)19-15(24)10-26-16(25)11-27-17-20-21-22-23(17)14-9-12(2)7-8-13(14)3/h7-9H,6,10-11H2,1-5H3,(H,19,24)
InChIKeyIFAPIZCIDJQURY-UHFFFAOYSA-N
XLogP2.22
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566921
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566870
(2,5-dimethylphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7567048
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566943
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7567192
(2-methoxyphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7567056
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566975
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone
CID 829105
2-(2-fluorophenyl)sulfanylethyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7567154
(2,5-dimethoxyphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 8581660
butyl 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 84602659
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enylacetamide
CID 6491312

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?
The IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate (CID 8581661) is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate.
What is the SMILES notation for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?
The canonical SMILES for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate is CCC(C)(C)NC(=O)COC(=O)CSc1nnnn1-c1cc(C)ccc1C.
What is the InChIKey of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?
The InChIKey is IFAPIZCIDJQURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-6-18(4,5)19-15(24)10-26-16(25)11-27-17-20-21-22-23(17)14-9-12(2)7-8-13(14)3/h7-9H,6,10-11H2,1-5H3,(H,19,24).
What are the key properties of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate has a molecular weight of 391.50 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate is sourced from PubChem (CID 8581661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).