[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate

C16H22N2O4S — CID 18287800

IUPAC[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)OC(C(=O)NC(N)=O)C(C)C)c1
InChIInChI=1S/C16H22N2O4S/c1-9(2)14(15(20)18-16(17)21)22-13(19)8-23-12-7-10(3)5-6-11(12)4/h5-7,9,14H,8H2,1-4H3,(H3,17,18,20,21)
InChIKeyBLOGPOROZUZJKX-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.16
Rot. Bonds6

About [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate

[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate (PubChem CID 18287800) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
PubChem CID18287800
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)OC(C(=O)NC(N)=O)C(C)C)c1
InChIInChI=1S/C16H22N2O4S/c1-9(2)14(15(20)18-16(17)21)22-13(19)8-23-12-7-10(3)5-6-11(12)4/h5-7,9,14H,8H2,1-4H3,(H3,17,18,20,21)
InChIKeyBLOGPOROZUZJKX-UHFFFAOYSA-N
XLogP2.16
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918373
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate
CID 7903248
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788596
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7871971
(2-amino-2-oxo-1-phenylethyl) 2-(2,5-dimethylphenyl)sulfanylacetate
CID 16595248
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(3-methylphenoxy)propanoate
CID 7840296
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788613
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7889784
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-phenoxyacetate
CID 7980312
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 8730167
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 7846762
[2-(cycloheptylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7889812

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate (CID 18287800) is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate is Cc1ccc(C)c(SCC(=O)OC(C(=O)NC(N)=O)C(C)C)c1.
What is the InChIKey of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is BLOGPOROZUZJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-9(2)14(15(20)18-16(17)21)22-13(19)8-23-12-7-10(3)5-6-11(12)4/h5-7,9,14H,8H2,1-4H3,(H3,17,18,20,21).
What are the key properties of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate?
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 338.43 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 18287800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).