[1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

C13H13ClN4O7 — CID 46791490

IUPAC[1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESCC(OC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NC(N)=O
InChIInChI=1S/C13H13ClN4O7/c1-6(11(20)17-13(15)22)25-10(19)5-16-12(21)7-2-3-8(14)9(4-7)18(23)24/h2-4,6H,5H2,1H3,(H,16,21)(H3,15,17,20,22)
InChIKeyXJAQXTIVTRAUEH-UHFFFAOYSA-N
MW372.72 g/mol
LogP0.10
Rot. Bonds6

About [1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

[1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (PubChem CID 46791490) has the molecular formula C13H13ClN4O7 and a molecular weight of 372.72 g/mol. Its IUPAC name is [1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
PubChem CID46791490
Molecular FormulaC13H13ClN4O7
Molecular Weight372.72 g/mol
Exact Mass372.05
IUPAC Name[1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESCC(OC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NC(N)=O
InChIInChI=1S/C13H13ClN4O7/c1-6(11(20)17-13(15)22)25-10(19)5-16-12(21)7-2-3-8(14)9(4-7)18(23)24/h2-4,6H,5H2,1H3,(H,16,21)(H3,15,17,20,22)
InChIKeyXJAQXTIVTRAUEH-UHFFFAOYSA-N
XLogP0.10
TPSA170.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.72
LogP ≤ 50.10
H-Bond Donors ≤ 53
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 [1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 55320498
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 55425893
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 55320639
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 98869594
2-methylprop-2-enyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 18285898
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7899281
[2-(diethylamino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877103
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 9412485
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 29155077
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 7833353
(2,5-dimethylphenyl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877239
2-(4-methoxyphenyl)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877242

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (CID 46791490) is [1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is CC(OC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NC(N)=O.
What is the InChIKey of [1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The InChIKey is XJAQXTIVTRAUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O7/c1-6(11(20)17-13(15)22)25-10(19)5-16-12(21)7-2-3-8(14)9(4-7)18(23)24/h2-4,6H,5H2,1H3,(H,16,21)(H3,15,17,20,22).
What are the key properties of [1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate has a molecular weight of 372.72 g/mol, XLogP of 0.10, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 46791490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).