methyl 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetate

C12H14N2O5S — CID 43407500

IUPACmethyl 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetate
SMILESCOC(=O)CN(C)C(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O5S/c1-13(7-12(16)19-2)11(15)8-20-10-5-3-9(4-6-10)14(17)18/h3-6H,7-8H2,1-2H3
InChIKeyYYEAHSQJKKLJMU-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.32
Rot. Bonds6

About methyl 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetate

methyl 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetate (PubChem CID 43407500) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is methyl 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetate
PubChem CID43407500
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Namemethyl 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetate
SMILESCOC(=O)CN(C)C(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O5S/c1-13(7-12(16)19-2)11(15)8-20-10-5-3-9(4-6-10)14(17)18/h3-6H,7-8H2,1-2H3
InChIKeyYYEAHSQJKKLJMU-UHFFFAOYSA-N
XLogP1.32
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.32
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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Related Compounds

2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]-N-(4-methylphenyl)acetamide
CID 9494019
N-(4-chlorophenyl)-2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetamide
CID 9417356
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 8578797
N-(2-cyanoethyl)-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
CID 43385212
N-methyl-4-[[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]methyl]benzamide
CID 8965223
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
N-[(2,3-dichlorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
CID 26731366
propan-2-yl 2-(4-nitrophenyl)sulfanylacetate
CID 15013409
N-methyl-N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 41161935
methyl 2-[methyl(methylcarbamoyl)amino]acetate;nitrobenzene
CID 91321532
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132228
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 46565300

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetate?
The IUPAC name of methyl 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetate (CID 43407500) is methyl 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetate.
What is the SMILES notation for methyl 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetate?
The canonical SMILES for methyl 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetate is COC(=O)CN(C)C(=O)CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetate?
The InChIKey is YYEAHSQJKKLJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-13(7-12(16)19-2)11(15)8-20-10-5-3-9(4-6-10)14(17)18/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetate?
methyl 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetate has a molecular weight of 298.32 g/mol, XLogP of 1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetate is sourced from PubChem (CID 43407500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).