6-diazo-2-[[2-(1H-imidazol-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid

C12H15N5O5 — CID 170436873

IUPAC6-diazo-2-[[2-(1H-imidazol-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid
SMILESCOC(C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O)c1ncc[nH]1
InChIInChI=1S/C12H15N5O5/c1-22-9(10-14-4-5-15-10)11(19)17-8(12(20)21)3-2-7(18)6-16-13/h4-6,8-9H,2-3H2,1H3,(H,14,15)(H,17,19)(H,20,21)
InChIKeyPQPIELVOMOGJLE-UHFFFAOYSA-N
MW309.28 g/mol
LogP-0.68
Rot. Bonds9

About 6-diazo-2-[[2-(1H-imidazol-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid

6-diazo-2-[[2-(1H-imidazol-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid (PubChem CID 170436873) has the molecular formula C12H15N5O5 and a molecular weight of 309.28 g/mol. Its IUPAC name is 6-diazo-2-[[2-(1H-imidazol-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name6-diazo-2-[[2-(1H-imidazol-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid
PubChem CID170436873
Molecular FormulaC12H15N5O5
Molecular Weight309.28 g/mol
Exact Mass309.11
IUPAC Name6-diazo-2-[[2-(1H-imidazol-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid
SMILESCOC(C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O)c1ncc[nH]1
InChIInChI=1S/C12H15N5O5/c1-22-9(10-14-4-5-15-10)11(19)17-8(12(20)21)3-2-7(18)6-16-13/h4-6,8-9H,2-3H2,1H3,(H,14,15)(H,17,19)(H,20,21)
InChIKeyPQPIELVOMOGJLE-UHFFFAOYSA-N
XLogP-0.68
TPSA157.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 6-diazo-2-[[2-(1H-imidazol-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid with MolForge

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Related Compounds

(2S)-6-diazo-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoic acid
CID 170437013
(2S)-6-diazo-2-[[(2S)-2-methoxy-2-pyridin-2-ylacetyl]amino]-5-oxohexanoic acid
CID 170436719
(2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid
CID 170436848
6-diazo-2-(2-methoxypentanoylamino)-5-oxohexanoic acid
CID 170436974
6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid
CID 170437239
propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate
CID 170443707
(2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid
CID 170437059
methyl (2S)-6-diazo-2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-5-oxohexanoate
CID 170443977
(2S)-6-diazo-2-[[(2S)-2-methoxy-3,3-dimethylbutanoyl]amino]-5-oxohexanoic acid
CID 170437092
(6Z)-6-diazo-2-[[(6Z)-6-diazo-5-oxo-2-(prop-2-enylamino)hexanoyl]amino]-5-oxohexanoic acid;hydrate
CID 135611806
6-diazo-5-oxo-2-(2-propan-2-yloxypentanoylamino)hexanoic acid
CID 170437197
6-diazo-2-[(3,3-dimethyl-2-propan-2-yloxybutanoyl)amino]-5-oxohexanoic acid
CID 170437325

Frequently Asked Questions

What is the IUPAC name of 6-diazo-2-[[2-(1H-imidazol-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid?
The IUPAC name of 6-diazo-2-[[2-(1H-imidazol-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid (CID 170436873) is 6-diazo-2-[[2-(1H-imidazol-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid.
What is the SMILES notation for 6-diazo-2-[[2-(1H-imidazol-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid?
The canonical SMILES for 6-diazo-2-[[2-(1H-imidazol-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid is COC(C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O)c1ncc[nH]1.
What is the InChIKey of 6-diazo-2-[[2-(1H-imidazol-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid?
The InChIKey is PQPIELVOMOGJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O5/c1-22-9(10-14-4-5-15-10)11(19)17-8(12(20)21)3-2-7(18)6-16-13/h4-6,8-9H,2-3H2,1H3,(H,14,15)(H,17,19)(H,20,21).
What are the key properties of 6-diazo-2-[[2-(1H-imidazol-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid?
6-diazo-2-[[2-(1H-imidazol-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid has a molecular weight of 309.28 g/mol, XLogP of -0.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diazo-2-[[2-(1H-imidazol-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 170436873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).