[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-nitrofuran-2-carboxylate

C17H16N2O7 — CID 9454982

IUPAC[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-nitrofuran-2-carboxylate
SMILESCC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C17H16N2O7/c1-11(20)13(9-12-5-3-2-4-6-12)18-15(21)10-25-17(22)14-7-8-16(26-14)19(23)24/h2-8,13H,9-10H2,1H3,(H,18,21)/t13-/m0/s1
InChIKeyRUKZWDMZOYHKIG-ZDUSSCGKSA-N
MW360.32 g/mol
LogP1.66
Rot. Bonds8

About [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-nitrofuran-2-carboxylate

[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-nitrofuran-2-carboxylate (PubChem CID 9454982) has the molecular formula C17H16N2O7 and a molecular weight of 360.32 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-nitrofuran-2-carboxylate
PubChem CID9454982
Molecular FormulaC17H16N2O7
Molecular Weight360.32 g/mol
Exact Mass360.10
IUPAC Name[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-nitrofuran-2-carboxylate
SMILESCC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C17H16N2O7/c1-11(20)13(9-12-5-3-2-4-6-12)18-15(21)10-25-17(22)14-7-8-16(26-14)19(23)24/h2-8,13H,9-10H2,1H3,(H,18,21)/t13-/m0/s1
InChIKeyRUKZWDMZOYHKIG-ZDUSSCGKSA-N
XLogP1.66
TPSA128.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 51.66
H-Bond Donors ≤ 51
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'}

Analyze [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-nitrofuran-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-nitrofuran-2-carboxylate
CID 2510937
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate
CID 8708447
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454789
2-(3-nitrophenoxy)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7865569
[2-(2-acetylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2619832
phenacyl 5-nitrofuran-2-carboxylate
CID 804298
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxybenzoate
CID 7862103
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-phenoxybenzoate
CID 7838118
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-methoxybenzoate
CID 7811805
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3,4-difluorobenzoate
CID 46816147
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727492
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727490

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-nitrofuran-2-carboxylate (CID 9454982) is [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-nitrofuran-2-carboxylate is CC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is RUKZWDMZOYHKIG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16N2O7/c1-11(20)13(9-12-5-3-2-4-6-12)18-15(21)10-25-17(22)14-7-8-16(26-14)19(23)24/h2-8,13H,9-10H2,1H3,(H,18,21)/t13-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-nitrofuran-2-carboxylate?
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 360.32 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 9454982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).