ethyl 2-[[4-[hydroxy(oxido)amino]-1H-imidazole-5-carbonyl]amino]-3-methylbutanoate

C11H17N4O5- — CID 21142503

IUPACethyl 2-[[4-[hydroxy(oxido)amino]-1H-imidazole-5-carbonyl]amino]-3-methylbutanoate
SMILESCCOC(=O)C(NC(=O)c1[nH]cnc1N([O-])O)C(C)C
InChIInChI=1S/C11H17N4O5/c1-4-20-11(17)7(6(2)3)14-10(16)8-9(15(18)19)13-5-12-8/h5-7,18H,4H2,1-3H3,(H,12,13)(H,14,16)/q-1
InChIKeyMZXQJVZEJDFMOC-UHFFFAOYSA-N
MW285.28 g/mol
LogP0.42
Rot. Bonds6

About ethyl 2-[[4-[hydroxy(oxido)amino]-1H-imidazole-5-carbonyl]amino]-3-methylbutanoate

ethyl 2-[[4-[hydroxy(oxido)amino]-1H-imidazole-5-carbonyl]amino]-3-methylbutanoate (PubChem CID 21142503) has the molecular formula C11H17N4O5- and a molecular weight of 285.28 g/mol. Its IUPAC name is ethyl 2-[[4-[hydroxy(oxido)amino]-1H-imidazole-5-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[hydroxy(oxido)amino]-1H-imidazole-5-carbonyl]amino]-3-methylbutanoate
PubChem CID21142503
Molecular FormulaC11H17N4O5-
Molecular Weight285.28 g/mol
Exact Mass285.12
IUPAC Nameethyl 2-[[4-[hydroxy(oxido)amino]-1H-imidazole-5-carbonyl]amino]-3-methylbutanoate
SMILESCCOC(=O)C(NC(=O)c1[nH]cnc1N([O-])O)C(C)C
InChIInChI=1S/C11H17N4O5/c1-4-20-11(17)7(6(2)3)14-10(16)8-9(15(18)19)13-5-12-8/h5-7,18H,4H2,1-3H3,(H,12,13)(H,14,16)/q-1
InChIKeyMZXQJVZEJDFMOC-UHFFFAOYSA-N
XLogP0.42
TPSA130.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[hydroxy(oxido)amino]-1H-imidazole-5-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of ethyl 2-[[4-[hydroxy(oxido)amino]-1H-imidazole-5-carbonyl]amino]-3-methylbutanoate (CID 21142503) is ethyl 2-[[4-[hydroxy(oxido)amino]-1H-imidazole-5-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[[4-[hydroxy(oxido)amino]-1H-imidazole-5-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[[4-[hydroxy(oxido)amino]-1H-imidazole-5-carbonyl]amino]-3-methylbutanoate is CCOC(=O)C(NC(=O)c1[nH]cnc1N([O-])O)C(C)C.
What is the InChIKey of ethyl 2-[[4-[hydroxy(oxido)amino]-1H-imidazole-5-carbonyl]amino]-3-methylbutanoate?
The InChIKey is MZXQJVZEJDFMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N4O5/c1-4-20-11(17)7(6(2)3)14-10(16)8-9(15(18)19)13-5-12-8/h5-7,18H,4H2,1-3H3,(H,12,13)(H,14,16)/q-1.
What are the key properties of ethyl 2-[[4-[hydroxy(oxido)amino]-1H-imidazole-5-carbonyl]amino]-3-methylbutanoate?
ethyl 2-[[4-[hydroxy(oxido)amino]-1H-imidazole-5-carbonyl]amino]-3-methylbutanoate has a molecular weight of 285.28 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[hydroxy(oxido)amino]-1H-imidazole-5-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 21142503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).