ethyl 4-(hydroxycarbamoylamino)-2-(2-methyl-5-nitroimidazol-1-yl)-4-oxobutanoate

C11H15N5O7 — CID 91575329

IUPACethyl 4-(hydroxycarbamoylamino)-2-(2-methyl-5-nitroimidazol-1-yl)-4-oxobutanoate
SMILESCCOC(=O)C(CC(=O)NC(=O)NO)n1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C11H15N5O7/c1-3-23-10(18)7(4-8(17)13-11(19)14-20)15-6(2)12-5-9(15)16(21)22/h5,7,20H,3-4H2,1-2H3,(H2,13,14,17,19)
InChIKeyIKWMFFHHAAVZTN-UHFFFAOYSA-N
MW329.27 g/mol
LogP-0.19
Rot. Bonds6

About ethyl 4-(hydroxycarbamoylamino)-2-(2-methyl-5-nitroimidazol-1-yl)-4-oxobutanoate

ethyl 4-(hydroxycarbamoylamino)-2-(2-methyl-5-nitroimidazol-1-yl)-4-oxobutanoate (PubChem CID 91575329) has the molecular formula C11H15N5O7 and a molecular weight of 329.27 g/mol. Its IUPAC name is ethyl 4-(hydroxycarbamoylamino)-2-(2-methyl-5-nitroimidazol-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(hydroxycarbamoylamino)-2-(2-methyl-5-nitroimidazol-1-yl)-4-oxobutanoate
PubChem CID91575329
Molecular FormulaC11H15N5O7
Molecular Weight329.27 g/mol
Exact Mass329.10
IUPAC Nameethyl 4-(hydroxycarbamoylamino)-2-(2-methyl-5-nitroimidazol-1-yl)-4-oxobutanoate
SMILESCCOC(=O)C(CC(=O)NC(=O)NO)n1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C11H15N5O7/c1-3-23-10(18)7(4-8(17)13-11(19)14-20)15-6(2)12-5-9(15)16(21)22/h5,7,20H,3-4H2,1-2H3,(H2,13,14,17,19)
InChIKeyIKWMFFHHAAVZTN-UHFFFAOYSA-N
XLogP-0.19
TPSA165.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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

ethyl (2S)-2-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]propanoate
CID 76315690
(3S)-4-ethoxy-3-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]-4-oxobutanoic acid
CID 164610461
(3S)-4-methoxy-3-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]-4-oxobutanoic acid
CID 76330226
2-(2-Methyl-5-nitroimidazol-1-yl)ethyl 4-(carbamothioylamino)-4-oxobutanoate
CID 11151620
2-(2-Methyl-5-nitroimidazol-1-yl)ethyl 4-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamoylamino]-4-oxobutanoate
CID 11180568
2-(2-Methyl-5-nitroimidazol-1-yl)ethyl 4-(hydroxycarbamoylamino)-4-oxobutanoate
CID 11221171
2-(2-Methyl-5-nitroimidazol-1-yl)ethyl 4-(diaminomethylideneamino)-4-oxobutanoate
CID 11243876
2-(2-Methyl-5-nitroimidazol-1-yl)ethyl 4-(carbamoylamino)-4-oxobutanoate
CID 11243900
2-(2-Methyl-5-nitroimidazol-1-yl)ethyl 5-(hydroxycarbamoylamino)-5-oxopentanoate
CID 11279344
2-(2-Methyl-5-nitroimidazol-1-yl)ethyl 4-(hydroxycarbamothioylamino)-4-oxobutanoate
CID 11290906
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[N'-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]carbamimidoyl]amino]-4-oxobutanoate
CID 11342051
3-Amino-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid
CID 46205515

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(hydroxycarbamoylamino)-2-(2-methyl-5-nitroimidazol-1-yl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(hydroxycarbamoylamino)-2-(2-methyl-5-nitroimidazol-1-yl)-4-oxobutanoate (CID 91575329) is ethyl 4-(hydroxycarbamoylamino)-2-(2-methyl-5-nitroimidazol-1-yl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(hydroxycarbamoylamino)-2-(2-methyl-5-nitroimidazol-1-yl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(hydroxycarbamoylamino)-2-(2-methyl-5-nitroimidazol-1-yl)-4-oxobutanoate is CCOC(=O)C(CC(=O)NC(=O)NO)n1c([N+](=O)[O-])cnc1C.
What is the InChIKey of ethyl 4-(hydroxycarbamoylamino)-2-(2-methyl-5-nitroimidazol-1-yl)-4-oxobutanoate?
The InChIKey is IKWMFFHHAAVZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O7/c1-3-23-10(18)7(4-8(17)13-11(19)14-20)15-6(2)12-5-9(15)16(21)22/h5,7,20H,3-4H2,1-2H3,(H2,13,14,17,19).
What are the key properties of ethyl 4-(hydroxycarbamoylamino)-2-(2-methyl-5-nitroimidazol-1-yl)-4-oxobutanoate?
ethyl 4-(hydroxycarbamoylamino)-2-(2-methyl-5-nitroimidazol-1-yl)-4-oxobutanoate has a molecular weight of 329.27 g/mol, XLogP of -0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(hydroxycarbamoylamino)-2-(2-methyl-5-nitroimidazol-1-yl)-4-oxobutanoate is sourced from PubChem (CID 91575329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).