methyl 3-[[2-[2-(4-nitrophenyl)sulfanylpropanoyloxy]acetyl]amino]benzoate

C19H18N2O7S — CID 55357429

IUPACmethyl 3-[[2-[2-(4-nitrophenyl)sulfanylpropanoyloxy]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)COC(=O)C(C)Sc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H18N2O7S/c1-12(29-16-8-6-15(7-9-16)21(25)26)18(23)28-11-17(22)20-14-5-3-4-13(10-14)19(24)27-2/h3-10,12H,11H2,1-2H3,(H,20,22)
InChIKeyLDKROQADCDBROI-UHFFFAOYSA-N
MW418.43 g/mol
LogP3.04
Rot. Bonds8

About methyl 3-[[2-[2-(4-nitrophenyl)sulfanylpropanoyloxy]acetyl]amino]benzoate

methyl 3-[[2-[2-(4-nitrophenyl)sulfanylpropanoyloxy]acetyl]amino]benzoate (PubChem CID 55357429) has the molecular formula C19H18N2O7S and a molecular weight of 418.43 g/mol. Its IUPAC name is methyl 3-[[2-[2-(4-nitrophenyl)sulfanylpropanoyloxy]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-(4-nitrophenyl)sulfanylpropanoyloxy]acetyl]amino]benzoate
PubChem CID55357429
Molecular FormulaC19H18N2O7S
Molecular Weight418.43 g/mol
Exact Mass418.08
IUPAC Namemethyl 3-[[2-[2-(4-nitrophenyl)sulfanylpropanoyloxy]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)COC(=O)C(C)Sc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H18N2O7S/c1-12(29-16-8-6-15(7-9-16)21(25)26)18(23)28-11-17(22)20-14-5-3-4-13(10-14)19(24)27-2/h3-10,12H,11H2,1-2H3,(H,20,22)
InChIKeyLDKROQADCDBROI-UHFFFAOYSA-N
XLogP3.04
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
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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Related Compounds

[2-(3-iodoanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357430
[2-(3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806746
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357293
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357343
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806663
methyl 3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate
CID 92672238
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806790
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-nitrobenzoate
CID 9008380
[2-(3-bromoanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502037
methyl 3-[(4-nitrophenoxy)carbonylamino]benzoate
CID 19081261
methyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
CID 7806369
dimethyl 2-[2-(4-nitrophenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate
CID 55360007

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-(4-nitrophenyl)sulfanylpropanoyloxy]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[2-(4-nitrophenyl)sulfanylpropanoyloxy]acetyl]amino]benzoate (CID 55357429) is methyl 3-[[2-[2-(4-nitrophenyl)sulfanylpropanoyloxy]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[2-(4-nitrophenyl)sulfanylpropanoyloxy]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[2-(4-nitrophenyl)sulfanylpropanoyloxy]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)COC(=O)C(C)Sc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of methyl 3-[[2-[2-(4-nitrophenyl)sulfanylpropanoyloxy]acetyl]amino]benzoate?
The InChIKey is LDKROQADCDBROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O7S/c1-12(29-16-8-6-15(7-9-16)21(25)26)18(23)28-11-17(22)20-14-5-3-4-13(10-14)19(24)27-2/h3-10,12H,11H2,1-2H3,(H,20,22).
What are the key properties of methyl 3-[[2-[2-(4-nitrophenyl)sulfanylpropanoyloxy]acetyl]amino]benzoate?
methyl 3-[[2-[2-(4-nitrophenyl)sulfanylpropanoyloxy]acetyl]amino]benzoate has a molecular weight of 418.43 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-(4-nitrophenyl)sulfanylpropanoyloxy]acetyl]amino]benzoate is sourced from PubChem (CID 55357429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).