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

C18H24N2O7S2 — CID 24982859

IUPAC[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCC(C)CN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H24N2O7S2/c1-13(2)9-19(15-7-8-29(25,26)12-15)17(21)10-27-18(22)11-28-16-5-3-14(4-6-16)20(23)24/h3-6,13,15H,7-12H2,1-2H3
InChIKeyHRBABTPCXFVMMJ-UHFFFAOYSA-N
MW444.53 g/mol
LogP1.90
Rot. Bonds9

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

[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 24982859) has the molecular formula C18H24N2O7S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID24982859
Molecular FormulaC18H24N2O7S2
Molecular Weight444.53 g/mol
Exact Mass444.10
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCC(C)CN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H24N2O7S2/c1-13(2)9-19(15-7-8-29(25,26)12-15)17(21)10-27-18(22)11-28-16-5-3-14(4-6-16)20(23)24/h3-6,13,15H,7-12H2,1-2H3
InChIKeyHRBABTPCXFVMMJ-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
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-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 24982859) is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is CC(C)CN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is HRBABTPCXFVMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O7S2/c1-13(2)9-19(15-7-8-29(25,26)12-15)17(21)10-27-18(22)11-28-16-5-3-14(4-6-16)20(23)24/h3-6,13,15H,7-12H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 444.53 g/mol, XLogP of 1.90, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 24982859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).