[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

C18H24N2O7S2 — CID 24816552

IUPAC[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCCC(C)N(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H24N2O7S2/c1-3-13(2)19(15-8-9-29(25,26)12-15)17(21)10-27-18(22)11-28-16-6-4-14(5-7-16)20(23)24/h4-7,13,15H,3,8-12H2,1-2H3
InChIKeyYKCJNIKIAAUQHL-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.04
Rot. Bonds9

About [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 24816552) has the molecular formula C18H24N2O7S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID24816552
Molecular FormulaC18H24N2O7S2
Molecular Weight444.53 g/mol
Exact Mass444.10
IUPAC Name[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCCC(C)N(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H24N2O7S2/c1-3-13(2)19(15-8-9-29(25,26)12-15)17(21)10-27-18(22)11-28-16-6-4-14(5-7-16)20(23)24/h4-7,13,15H,3,8-12H2,1-2H3
InChIKeyYKCJNIKIAAUQHL-UHFFFAOYSA-N
XLogP2.04
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 24816552) is [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is CCC(C)N(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is YKCJNIKIAAUQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O7S2/c1-3-13(2)19(15-8-9-29(25,26)12-15)17(21)10-27-18(22)11-28-16-6-4-14(5-7-16)20(23)24/h4-7,13,15H,3,8-12H2,1-2H3.
What are the key properties of [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 444.53 g/mol, XLogP of 2.04, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 24816552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).