[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate

C16H20N2O6S — CID 7871971

IUPAC[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
SMILESCC(C)[C@H](OC(=O)CSc1ccc2c(c1)OCCO2)C(=O)NC(N)=O
InChIInChI=1S/C16H20N2O6S/c1-9(2)14(15(20)18-16(17)21)24-13(19)8-25-10-3-4-11-12(7-10)23-6-5-22-11/h3-4,7,9,14H,5-6,8H2,1-2H3,(H3,17,18,20,21)/t14-/m0/s1
InChIKeyNDWMTYZVRLRGSF-AWEZNQCLSA-N
MW368.41 g/mol
LogP1.31
Rot. Bonds6

About [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate (PubChem CID 7871971) has the molecular formula C16H20N2O6S and a molecular weight of 368.41 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
PubChem CID7871971
Molecular FormulaC16H20N2O6S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
SMILESCC(C)[C@H](OC(=O)CSc1ccc2c(c1)OCCO2)C(=O)NC(N)=O
InChIInChI=1S/C16H20N2O6S/c1-9(2)14(15(20)18-16(17)21)24-13(19)8-25-10-3-4-11-12(7-10)23-6-5-22-11/h3-4,7,9,14H,5-6,8H2,1-2H3,(H3,17,18,20,21)/t14-/m0/s1
InChIKeyNDWMTYZVRLRGSF-AWEZNQCLSA-N
XLogP1.31
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate
CID 7903248
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8525030
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8737517
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7871968
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 18287800
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8737452
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8737413
(2R)-N-carbamoyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652669
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8737434
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate
CID 40854895
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(methylcarbamoyl)acetamide
CID 7457809
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 29433713

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate?
The IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate (CID 7871971) is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate is CC(C)[C@H](OC(=O)CSc1ccc2c(c1)OCCO2)C(=O)NC(N)=O.
What is the InChIKey of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate?
The InChIKey is NDWMTYZVRLRGSF-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N2O6S/c1-9(2)14(15(20)18-16(17)21)24-13(19)8-25-10-3-4-11-12(7-10)23-6-5-22-11/h3-4,7,9,14H,5-6,8H2,1-2H3,(H3,17,18,20,21)/t14-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate?
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate has a molecular weight of 368.41 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate is sourced from PubChem (CID 7871971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).