[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

C21H24N2O5S — CID 24686151

IUPAC[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24N2O5S/c1-21(2,3)22(13-16-7-5-4-6-8-16)19(24)14-28-20(25)15-29-18-11-9-17(10-12-18)23(26)27/h4-12H,13-15H2,1-3H3
InChIKeyZKOFAZBRJRCBEU-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.06
Rot. Bonds8

About [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 24686151) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID24686151
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24N2O5S/c1-21(2,3)22(13-16-7-5-4-6-8-16)19(24)14-28-20(25)15-29-18-11-9-17(10-12-18)23(26)27/h4-12H,13-15H2,1-3H3
InChIKeyZKOFAZBRJRCBEU-UHFFFAOYSA-N
XLogP4.06
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 24686151) is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is ZKOFAZBRJRCBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-21(2,3)22(13-16-7-5-4-6-8-16)19(24)14-28-20(25)15-29-18-11-9-17(10-12-18)23(26)27/h4-12H,13-15H2,1-3H3.
What are the key properties of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 416.50 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 24686151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).