6-diazo-5-oxo-2-(2-propan-2-yloxypentanoylamino)hexanoic acid

C14H23N3O5 — CID 170437197

IUPAC6-diazo-5-oxo-2-(2-propan-2-yloxypentanoylamino)hexanoic acid
SMILESCCCC(OC(C)C)C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O
InChIInChI=1S/C14H23N3O5/c1-4-5-12(22-9(2)3)13(19)17-11(14(20)21)7-6-10(18)8-16-15/h8-9,11-12H,4-7H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyMDBHRMWHNPFDHU-UHFFFAOYSA-N
MW313.35 g/mol
LogP0.80
Rot. Bonds11

About 6-diazo-5-oxo-2-(2-propan-2-yloxypentanoylamino)hexanoic acid

6-diazo-5-oxo-2-(2-propan-2-yloxypentanoylamino)hexanoic acid (PubChem CID 170437197) has the molecular formula C14H23N3O5 and a molecular weight of 313.35 g/mol. Its IUPAC name is 6-diazo-5-oxo-2-(2-propan-2-yloxypentanoylamino)hexanoic acid.

Molecular Properties

Compound Name6-diazo-5-oxo-2-(2-propan-2-yloxypentanoylamino)hexanoic acid
PubChem CID170437197
Molecular FormulaC14H23N3O5
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Name6-diazo-5-oxo-2-(2-propan-2-yloxypentanoylamino)hexanoic acid
SMILESCCCC(OC(C)C)C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O
InChIInChI=1S/C14H23N3O5/c1-4-5-12(22-9(2)3)13(19)17-11(14(20)21)7-6-10(18)8-16-15/h8-9,11-12H,4-7H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyMDBHRMWHNPFDHU-UHFFFAOYSA-N
XLogP0.80
TPSA129.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 50.80
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-2-(2-methoxypentanoylamino)-5-oxohexanoic acid
CID 170436974
(2S)-6-diazo-2-[[(2S)-2-hydroxypentanoyl]amino]-5-oxohexanoic acid
CID 170437165
6-diazo-2-[(3,3-dimethyl-2-propan-2-yloxybutanoyl)amino]-5-oxohexanoic acid
CID 170437325
(2S)-6-diazo-2-[[(2S)-3-(4-hydroxyphenyl)-2-propan-2-yloxypropanoyl]amino]-5-oxohexanoic acid
CID 170436681
(2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid
CID 170437059
6-diazo-2-[(3-methyl-2-methylsulfinylbutanoyl)amino]-5-oxohexanoic acid
CID 170437148
6-diazo-2-[(2-ethoxy-3,3-dimethylbutanoyl)amino]-5-oxohexanoic acid
CID 170436910
(2S)-6-diazo-2-[[(2S)-2-methoxy-3,3-dimethylbutanoyl]amino]-5-oxohexanoic acid
CID 170437092
6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid
CID 170437239
(6Z)-6-diazo-2-[[(6Z)-6-diazo-5-oxo-2-(prop-2-enylamino)hexanoyl]amino]-5-oxohexanoic acid;hydrate
CID 135611806
2-[(2-cyclopentyl-2-hydroxyacetyl)amino]-6-diazo-5-oxohexanoic acid
CID 170437086
propan-2-yl (2S)-6-imino-5-oxo-2-[[(2S)-2-propan-2-yloxypentanoyl]amino]hexanoate
CID 167014877

Frequently Asked Questions

What is the IUPAC name of 6-diazo-5-oxo-2-(2-propan-2-yloxypentanoylamino)hexanoic acid?
The IUPAC name of 6-diazo-5-oxo-2-(2-propan-2-yloxypentanoylamino)hexanoic acid (CID 170437197) is 6-diazo-5-oxo-2-(2-propan-2-yloxypentanoylamino)hexanoic acid.
What is the SMILES notation for 6-diazo-5-oxo-2-(2-propan-2-yloxypentanoylamino)hexanoic acid?
The canonical SMILES for 6-diazo-5-oxo-2-(2-propan-2-yloxypentanoylamino)hexanoic acid is CCCC(OC(C)C)C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O.
What is the InChIKey of 6-diazo-5-oxo-2-(2-propan-2-yloxypentanoylamino)hexanoic acid?
The InChIKey is MDBHRMWHNPFDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O5/c1-4-5-12(22-9(2)3)13(19)17-11(14(20)21)7-6-10(18)8-16-15/h8-9,11-12H,4-7H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 6-diazo-5-oxo-2-(2-propan-2-yloxypentanoylamino)hexanoic acid?
6-diazo-5-oxo-2-(2-propan-2-yloxypentanoylamino)hexanoic acid has a molecular weight of 313.35 g/mol, XLogP of 0.80, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diazo-5-oxo-2-(2-propan-2-yloxypentanoylamino)hexanoic acid is sourced from PubChem (CID 170437197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).