[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)propanoate

C17H17N3O7 — CID 2110544

IUPAC[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)propanoate
SMILESCc1ccc(NC(=O)COC(=O)[C@@H](C)NC(=O)c2ccco2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O7/c1-10-5-6-12(8-13(10)20(24)25)19-15(21)9-27-17(23)11(2)18-16(22)14-4-3-7-26-14/h3-8,11H,9H2,1-2H3,(H,18,22)(H,19,21)/t11-/m1/s1
InChIKeyOQHZFIDWPSCVQM-LLVKDONJSA-N
MW375.34 g/mol
LogP1.80
Rot. Bonds7

About [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)propanoate

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)propanoate (PubChem CID 2110544) has the molecular formula C17H17N3O7 and a molecular weight of 375.34 g/mol. Its IUPAC name is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)propanoate
PubChem CID2110544
Molecular FormulaC17H17N3O7
Molecular Weight375.34 g/mol
Exact Mass375.11
IUPAC Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)propanoate
SMILESCc1ccc(NC(=O)COC(=O)[C@@H](C)NC(=O)c2ccco2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O7/c1-10-5-6-12(8-13(10)20(24)25)19-15(21)9-27-17(23)11(2)18-16(22)14-4-3-7-26-14/h3-8,11H,9H2,1-2H3,(H,18,22)(H,19,21)/t11-/m1/s1
InChIKeyOQHZFIDWPSCVQM-LLVKDONJSA-N
XLogP1.80
TPSA140.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55316617
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 7571064
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 31218911
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 40618321
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)propanoate
CID 39968538
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 7570965
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate
CID 55366879
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] furan-2-carboxylate
CID 2715186
N-[2-[(4-methyl-3-nitrophenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 39887582
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] (2R)-2-(furan-2-carbonylamino)propanoate
CID 40834225
N-(4-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604937
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate
CID 55306477

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)propanoate?
The IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)propanoate (CID 2110544) is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)propanoate.
What is the SMILES notation for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)propanoate?
The canonical SMILES for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)propanoate is Cc1ccc(NC(=O)COC(=O)[C@@H](C)NC(=O)c2ccco2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)propanoate?
The InChIKey is OQHZFIDWPSCVQM-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17N3O7/c1-10-5-6-12(8-13(10)20(24)25)19-15(21)9-27-17(23)11(2)18-16(22)14-4-3-7-26-14/h3-8,11H,9H2,1-2H3,(H,18,22)(H,19,21)/t11-/m1/s1.
What are the key properties of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)propanoate?
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)propanoate has a molecular weight of 375.34 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)propanoate is sourced from PubChem (CID 2110544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).