6-diazo-2-(2-methoxypentanoylamino)-5-oxohexanoic acid

C12H19N3O5 — CID 170436974

IUPAC6-diazo-2-(2-methoxypentanoylamino)-5-oxohexanoic acid
SMILESCCCC(OC)C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O
InChIInChI=1S/C12H19N3O5/c1-3-4-10(20-2)11(17)15-9(12(18)19)6-5-8(16)7-14-13/h7,9-10H,3-6H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyRTSBYBXFBRHQBS-UHFFFAOYSA-N
MW285.30 g/mol
LogP0.02
Rot. Bonds10

About 6-diazo-2-(2-methoxypentanoylamino)-5-oxohexanoic acid

6-diazo-2-(2-methoxypentanoylamino)-5-oxohexanoic acid (PubChem CID 170436974) has the molecular formula C12H19N3O5 and a molecular weight of 285.30 g/mol. Its IUPAC name is 6-diazo-2-(2-methoxypentanoylamino)-5-oxohexanoic acid.

Molecular Properties

Compound Name6-diazo-2-(2-methoxypentanoylamino)-5-oxohexanoic acid
PubChem CID170436974
Molecular FormulaC12H19N3O5
Molecular Weight285.30 g/mol
Exact Mass285.13
IUPAC Name6-diazo-2-(2-methoxypentanoylamino)-5-oxohexanoic acid
SMILESCCCC(OC)C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O
InChIInChI=1S/C12H19N3O5/c1-3-4-10(20-2)11(17)15-9(12(18)19)6-5-8(16)7-14-13/h7,9-10H,3-6H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyRTSBYBXFBRHQBS-UHFFFAOYSA-N
XLogP0.02
TPSA129.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

6-diazo-5-oxo-2-(2-propan-2-yloxypentanoylamino)hexanoic acid
CID 170437197
(2S)-6-diazo-2-[[(2S)-2-hydroxypentanoyl]amino]-5-oxohexanoic acid
CID 170437165
6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid
CID 170437239
(2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid
CID 170437059
(2S)-6-diazo-2-[[(2S)-2-methoxy-3,3-dimethylbutanoyl]amino]-5-oxohexanoic acid
CID 170437092
6-diazo-2-[(2-ethoxy-3,3-dimethylbutanoyl)amino]-5-oxohexanoic acid
CID 170436910
(2S)-6-diazo-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoic acid
CID 170437013
6-diazo-2-[[2-(1H-imidazol-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid
CID 170436873
6-diazo-2-[(3,3-dimethyl-2-propan-2-yloxybutanoyl)amino]-5-oxohexanoic acid
CID 170437325
6-diazo-2-[(3-methyl-2-methylsulfinylbutanoyl)amino]-5-oxohexanoic acid
CID 170437148
(2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid
CID 170436848
6-diazo-2-(2-methoxypropanoylamino)-5-oxohexanethioic S-acid
CID 170436878

Frequently Asked Questions

What is the IUPAC name of 6-diazo-2-(2-methoxypentanoylamino)-5-oxohexanoic acid?
The IUPAC name of 6-diazo-2-(2-methoxypentanoylamino)-5-oxohexanoic acid (CID 170436974) is 6-diazo-2-(2-methoxypentanoylamino)-5-oxohexanoic acid.
What is the SMILES notation for 6-diazo-2-(2-methoxypentanoylamino)-5-oxohexanoic acid?
The canonical SMILES for 6-diazo-2-(2-methoxypentanoylamino)-5-oxohexanoic acid is CCCC(OC)C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O.
What is the InChIKey of 6-diazo-2-(2-methoxypentanoylamino)-5-oxohexanoic acid?
The InChIKey is RTSBYBXFBRHQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5/c1-3-4-10(20-2)11(17)15-9(12(18)19)6-5-8(16)7-14-13/h7,9-10H,3-6H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 6-diazo-2-(2-methoxypentanoylamino)-5-oxohexanoic acid?
6-diazo-2-(2-methoxypentanoylamino)-5-oxohexanoic acid has a molecular weight of 285.30 g/mol, XLogP of 0.02, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diazo-2-(2-methoxypentanoylamino)-5-oxohexanoic acid is sourced from PubChem (CID 170436974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).