6-diazo-2-[(3,3-dimethyl-2-propan-2-yloxybutanoyl)amino]-5-oxohexanoic acid

C15H25N3O5 — CID 170437325

IUPAC6-diazo-2-[(3,3-dimethyl-2-propan-2-yloxybutanoyl)amino]-5-oxohexanoic acid
SMILESCC(C)OC(C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O)C(C)(C)C
InChIInChI=1S/C15H25N3O5/c1-9(2)23-12(15(3,4)5)13(20)18-11(14(21)22)7-6-10(19)8-17-16/h8-9,11-12H,6-7H2,1-5H3,(H,18,20)(H,21,22)
InChIKeyJXJHMAPRFNNOAL-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.05
Rot. Bonds9

About 6-diazo-2-[(3,3-dimethyl-2-propan-2-yloxybutanoyl)amino]-5-oxohexanoic acid

6-diazo-2-[(3,3-dimethyl-2-propan-2-yloxybutanoyl)amino]-5-oxohexanoic acid (PubChem CID 170437325) has the molecular formula C15H25N3O5 and a molecular weight of 327.38 g/mol. Its IUPAC name is 6-diazo-2-[(3,3-dimethyl-2-propan-2-yloxybutanoyl)amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name6-diazo-2-[(3,3-dimethyl-2-propan-2-yloxybutanoyl)amino]-5-oxohexanoic acid
PubChem CID170437325
Molecular FormulaC15H25N3O5
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Name6-diazo-2-[(3,3-dimethyl-2-propan-2-yloxybutanoyl)amino]-5-oxohexanoic acid
SMILESCC(C)OC(C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O)C(C)(C)C
InChIInChI=1S/C15H25N3O5/c1-9(2)23-12(15(3,4)5)13(20)18-11(14(21)22)7-6-10(19)8-17-16/h8-9,11-12H,6-7H2,1-5H3,(H,18,20)(H,21,22)
InChIKeyJXJHMAPRFNNOAL-UHFFFAOYSA-N
XLogP1.05
TPSA129.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.05
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'}

Analyze 6-diazo-2-[(3,3-dimethyl-2-propan-2-yloxybutanoyl)amino]-5-oxohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(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
6-diazo-5-oxo-2-(2-propan-2-yloxypentanoylamino)hexanoic acid
CID 170437197
6-diazo-2-[(3-methyl-2-methylsulfinylbutanoyl)amino]-5-oxohexanoic acid
CID 170437148
(2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid
CID 170437059
(2S)-6-diazo-2-[[(2S)-2-hydroxypentanoyl]amino]-5-oxohexanoic acid
CID 170437165
6-diazo-2-(2-methoxypentanoylamino)-5-oxohexanoic acid
CID 170436974
(2S)-6-diazo-2-[[(2S)-3-(4-hydroxyphenyl)-2-propan-2-yloxypropanoyl]amino]-5-oxohexanoic acid
CID 170436681
2-[(2-cyclopentyl-2-hydroxyacetyl)amino]-6-diazo-5-oxohexanoic acid
CID 170437086
(6Z)-6-diazo-2-[[(6Z)-6-diazo-5-oxo-2-(prop-2-enylamino)hexanoyl]amino]-5-oxohexanoic acid;hydrate
CID 135611806
(2S)-6-diazo-2-[[(3S)-3-hydroxybutanoyl]amino]-5-oxohexanoic acid
CID 170436947
propan-2-yl (2S)-6-diazo-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-5-oxohexanoate
CID 170443645

Frequently Asked Questions

What is the IUPAC name of 6-diazo-2-[(3,3-dimethyl-2-propan-2-yloxybutanoyl)amino]-5-oxohexanoic acid?
The IUPAC name of 6-diazo-2-[(3,3-dimethyl-2-propan-2-yloxybutanoyl)amino]-5-oxohexanoic acid (CID 170437325) is 6-diazo-2-[(3,3-dimethyl-2-propan-2-yloxybutanoyl)amino]-5-oxohexanoic acid.
What is the SMILES notation for 6-diazo-2-[(3,3-dimethyl-2-propan-2-yloxybutanoyl)amino]-5-oxohexanoic acid?
The canonical SMILES for 6-diazo-2-[(3,3-dimethyl-2-propan-2-yloxybutanoyl)amino]-5-oxohexanoic acid is CC(C)OC(C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O)C(C)(C)C.
What is the InChIKey of 6-diazo-2-[(3,3-dimethyl-2-propan-2-yloxybutanoyl)amino]-5-oxohexanoic acid?
The InChIKey is JXJHMAPRFNNOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O5/c1-9(2)23-12(15(3,4)5)13(20)18-11(14(21)22)7-6-10(19)8-17-16/h8-9,11-12H,6-7H2,1-5H3,(H,18,20)(H,21,22).
What are the key properties of 6-diazo-2-[(3,3-dimethyl-2-propan-2-yloxybutanoyl)amino]-5-oxohexanoic acid?
6-diazo-2-[(3,3-dimethyl-2-propan-2-yloxybutanoyl)amino]-5-oxohexanoic acid has a molecular weight of 327.38 g/mol, XLogP of 1.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diazo-2-[(3,3-dimethyl-2-propan-2-yloxybutanoyl)amino]-5-oxohexanoic acid is sourced from PubChem (CID 170437325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).