[2-oxo-2-(propylcarbamoylamino)ethyl] 2-amino-4-nitrobenzoate

C13H16N4O6 — CID 18085469

IUPAC[2-oxo-2-(propylcarbamoylamino)ethyl] 2-amino-4-nitrobenzoate
SMILESCCCNC(=O)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C13H16N4O6/c1-2-5-15-13(20)16-11(18)7-23-12(19)9-4-3-8(17(21)22)6-10(9)14/h3-4,6H,2,5,7,14H2,1H3,(H2,15,16,18,20)
InChIKeySHRGOVASFBJETF-UHFFFAOYSA-N
MW324.29 g/mol
LogP0.57
Rot. Bonds6

About [2-oxo-2-(propylcarbamoylamino)ethyl] 2-amino-4-nitrobenzoate

[2-oxo-2-(propylcarbamoylamino)ethyl] 2-amino-4-nitrobenzoate (PubChem CID 18085469) has the molecular formula C13H16N4O6 and a molecular weight of 324.29 g/mol. Its IUPAC name is [2-oxo-2-(propylcarbamoylamino)ethyl] 2-amino-4-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(propylcarbamoylamino)ethyl] 2-amino-4-nitrobenzoate
PubChem CID18085469
Molecular FormulaC13H16N4O6
Molecular Weight324.29 g/mol
Exact Mass324.11
IUPAC Name[2-oxo-2-(propylcarbamoylamino)ethyl] 2-amino-4-nitrobenzoate
SMILESCCCNC(=O)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C13H16N4O6/c1-2-5-15-13(20)16-11(18)7-23-12(19)9-4-3-8(17(21)22)6-10(9)14/h3-4,6H,2,5,7,14H2,1H3,(H2,15,16,18,20)
InChIKeySHRGOVASFBJETF-UHFFFAOYSA-N
XLogP0.57
TPSA153.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate
CID 2489692
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7148919
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7148980
(2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate
CID 7149074
[2-(4-butylanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149114
[2-oxo-2-(propylcarbamoylamino)ethyl] 2,4-dimethylbenzoate
CID 2544060
[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149076
[2-oxo-2-(propylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983287
[2-[3-(N-methylanilino)propylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 8808734
[2-(benzhydrylamino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149083
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149110
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-4-nitrobenzoate
CID 7148954

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] 2-amino-4-nitrobenzoate?
The IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] 2-amino-4-nitrobenzoate (CID 18085469) is [2-oxo-2-(propylcarbamoylamino)ethyl] 2-amino-4-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(propylcarbamoylamino)ethyl] 2-amino-4-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(propylcarbamoylamino)ethyl] 2-amino-4-nitrobenzoate is CCCNC(=O)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of [2-oxo-2-(propylcarbamoylamino)ethyl] 2-amino-4-nitrobenzoate?
The InChIKey is SHRGOVASFBJETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O6/c1-2-5-15-13(20)16-11(18)7-23-12(19)9-4-3-8(17(21)22)6-10(9)14/h3-4,6H,2,5,7,14H2,1H3,(H2,15,16,18,20).
What are the key properties of [2-oxo-2-(propylcarbamoylamino)ethyl] 2-amino-4-nitrobenzoate?
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-amino-4-nitrobenzoate has a molecular weight of 324.29 g/mol, XLogP of 0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylcarbamoylamino)ethyl] 2-amino-4-nitrobenzoate is sourced from PubChem (CID 18085469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).