[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate

C21H22N4O7 — CID 16958633

IUPAC[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate
SMILESCNc1ccc(C(=O)c2ccccc2C(=O)OC(C(=O)NC(N)=O)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O7/c1-11(2)18(19(27)24-21(22)29)32-20(28)14-7-5-4-6-13(14)17(26)12-8-9-15(23-3)16(10-12)25(30)31/h4-11,18,23H,1-3H3,(H3,22,24,27,29)
InChIKeyUUQMGDGZRDXYQJ-UHFFFAOYSA-N
MW442.43 g/mol
LogP2.24
Rot. Bonds8

About [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate

[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate (PubChem CID 16958633) has the molecular formula C21H22N4O7 and a molecular weight of 442.43 g/mol. Its IUPAC name is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate.

Molecular Properties

Compound Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate
PubChem CID16958633
Molecular FormulaC21H22N4O7
Molecular Weight442.43 g/mol
Exact Mass442.15
IUPAC Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate
SMILESCNc1ccc(C(=O)c2ccccc2C(=O)OC(C(=O)NC(N)=O)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O7/c1-11(2)18(19(27)24-21(22)29)32-20(28)14-7-5-4-6-13(14)17(26)12-8-9-15(23-3)16(10-12)25(30)31/h4-11,18,23H,1-3H3,(H3,22,24,27,29)
InChIKeyUUQMGDGZRDXYQJ-UHFFFAOYSA-N
XLogP2.24
TPSA170.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 52.24
H-Bond Donors ≤ 53
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-oxo-2-(propan-2-ylamino)ethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate
CID 7257245
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate
CID 7261632
[(2S)-1-amino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7262326
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chlorobenzoate
CID 7866412
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 16796569
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7257374
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(methanesulfonamido)benzoate
CID 7740648
[1-oxo-1-(propylamino)propan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 46620221
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 40938318
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 16797488
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(methylamino)-3-nitrobenzoate
CID 18199286
phenacyl 4-(methylamino)-3-nitrobenzoate
CID 7262528

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate?
The IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate (CID 16958633) is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate.
What is the SMILES notation for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate?
The canonical SMILES for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate is CNc1ccc(C(=O)c2ccccc2C(=O)OC(C(=O)NC(N)=O)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate?
The InChIKey is UUQMGDGZRDXYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O7/c1-11(2)18(19(27)24-21(22)29)32-20(28)14-7-5-4-6-13(14)17(26)12-8-9-15(23-3)16(10-12)25(30)31/h4-11,18,23H,1-3H3,(H3,22,24,27,29).
What are the key properties of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate?
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate has a molecular weight of 442.43 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate is sourced from PubChem (CID 16958633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).