[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate

C11H13N3O5S — CID 42974348

IUPAC[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
SMILESCC(OC(=O)CSc1cccc[n+]1[O-])C(=O)NC(N)=O
InChIInChI=1S/C11H13N3O5S/c1-7(10(16)13-11(12)17)19-9(15)6-20-8-4-2-3-5-14(8)18/h2-5,7H,6H2,1H3,(H3,12,13,16,17)
InChIKeyDTJFCLPLMARFMK-UHFFFAOYSA-N
MW299.31 g/mol
LogP-0.46
Rot. Bonds5

About [1-(carbamoylamino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate

[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate (PubChem CID 42974348) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is [1-(carbamoylamino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
PubChem CID42974348
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC Name[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
SMILESCC(OC(=O)CSc1cccc[n+]1[O-])C(=O)NC(N)=O
InChIInChI=1S/C11H13N3O5S/c1-7(10(16)13-11(12)17)19-9(15)6-20-8-4-2-3-5-14(8)18/h2-5,7H,6H2,1H3,(H3,12,13,16,17)
InChIKeyDTJFCLPLMARFMK-UHFFFAOYSA-N
XLogP-0.46
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [1-(carbamoylamino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
CID 16959181
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetate
CID 7752701
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[bis(4-fluorophenyl)methylsulfanyl]acetate
CID 7752627
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
CID 7133770
propan-2-yl 4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate
CID 7795426
2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetic acid
CID 139068181
methyl (2R,3R)-3-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]pentanoate
CID 9288743
1-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol
CID 54530815
N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2383035
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate
CID 7811318
N-(6-methylheptan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 47115703
N-benzhydryl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2413905

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate?
The IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate (CID 42974348) is [1-(carbamoylamino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate.
What is the SMILES notation for [1-(carbamoylamino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate?
The canonical SMILES for [1-(carbamoylamino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate is CC(OC(=O)CSc1cccc[n+]1[O-])C(=O)NC(N)=O.
What is the InChIKey of [1-(carbamoylamino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate?
The InChIKey is DTJFCLPLMARFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S/c1-7(10(16)13-11(12)17)19-9(15)6-20-8-4-2-3-5-14(8)18/h2-5,7H,6H2,1H3,(H3,12,13,16,17).
What are the key properties of [1-(carbamoylamino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate?
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate has a molecular weight of 299.31 g/mol, XLogP of -0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-1-oxopropan-2-yl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate is sourced from PubChem (CID 42974348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).