3-(butanoylamino)-2-oxohexanoic acid

C10H17NO4 — CID 57033030

IUPAC3-(butanoylamino)-2-oxohexanoic acid
SMILESCCCC(=O)NC(CCC)C(=O)C(=O)O
InChIInChI=1S/C10H17NO4/c1-3-5-7(9(13)10(14)15)11-8(12)6-4-2/h7H,3-6H2,1-2H3,(H,11,12)(H,14,15)
InChIKeyYXXHPULZNZTWLT-UHFFFAOYSA-N
MW215.25 g/mol
LogP0.73
Rot. Bonds7

About 3-(butanoylamino)-2-oxohexanoic acid

3-(butanoylamino)-2-oxohexanoic acid (PubChem CID 57033030) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 3-(butanoylamino)-2-oxohexanoic acid.

Molecular Properties

Compound Name3-(butanoylamino)-2-oxohexanoic acid
PubChem CID57033030
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name3-(butanoylamino)-2-oxohexanoic acid
SMILESCCCC(=O)NC(CCC)C(=O)C(=O)O
InChIInChI=1S/C10H17NO4/c1-3-5-7(9(13)10(14)15)11-8(12)6-4-2/h7H,3-6H2,1-2H3,(H,11,12)(H,14,15)
InChIKeyYXXHPULZNZTWLT-UHFFFAOYSA-N
XLogP0.73
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(butanoylamino)pentanoic acid
CID 107562849
2-(butanoylamino)butanedioic acid;zinc
CID 174973870
(2S)-2-(butanoylamino)-4-methylselanylbutanoic acid
CID 89313972
sodium;2-(butanoylamino)butanedioic acid;hydride
CID 174974631
2-amino-5-[[(1S)-1-carboxybutyl]amino]-5-oxopentanoic acid
CID 89120164
2-(3-methoxypropanoylamino)pentanoic acid
CID 62589483
2-(3-methylsulfanylpropanoylamino)pentanoic acid
CID 43631087
(2R)-2-(4-aminobutanoylamino)pentanoic acid
CID 103869889
(2S)-2-(butanoylamino)-5-oxopentanoic acid
CID 174872507
2-(butanoylamino)-5-oxopentanoic acid
CID 123955857
(2S)-2-[3-(ethylamino)propanoylamino]pentanoic acid
CID 107565213
(2S)-2-(5-aminopentanoylamino)pentanoic acid
CID 103869799

Frequently Asked Questions

What is the IUPAC name of 3-(butanoylamino)-2-oxohexanoic acid?
The IUPAC name of 3-(butanoylamino)-2-oxohexanoic acid (CID 57033030) is 3-(butanoylamino)-2-oxohexanoic acid.
What is the SMILES notation for 3-(butanoylamino)-2-oxohexanoic acid?
The canonical SMILES for 3-(butanoylamino)-2-oxohexanoic acid is CCCC(=O)NC(CCC)C(=O)C(=O)O.
What is the InChIKey of 3-(butanoylamino)-2-oxohexanoic acid?
The InChIKey is YXXHPULZNZTWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-3-5-7(9(13)10(14)15)11-8(12)6-4-2/h7H,3-6H2,1-2H3,(H,11,12)(H,14,15).
What are the key properties of 3-(butanoylamino)-2-oxohexanoic acid?
3-(butanoylamino)-2-oxohexanoic acid has a molecular weight of 215.25 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butanoylamino)-2-oxohexanoic acid is sourced from PubChem (CID 57033030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).