5-(butylamino)-5-oxopentanoate

C9H16NO3- — CID 7324530

IUPAC5-(butylamino)-5-oxopentanoate
SMILESCCCCNC(=O)CCCC(=O)[O-]
InChIInChI=1S/C9H17NO3/c1-2-3-7-10-8(11)5-4-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13)/p-1
InChIKeyMEWUUTJBMVVWDK-UHFFFAOYSA-M
MW186.23 g/mol
LogP-0.18
Rot. Bonds7

About 5-(butylamino)-5-oxopentanoate

5-(butylamino)-5-oxopentanoate (PubChem CID 7324530) has the molecular formula C9H16NO3- and a molecular weight of 186.23 g/mol. Its IUPAC name is 5-(butylamino)-5-oxopentanoate.

Molecular Properties

Compound Name5-(butylamino)-5-oxopentanoate
PubChem CID7324530
Molecular FormulaC9H16NO3-
Molecular Weight186.23 g/mol
Exact Mass186.11
IUPAC Name5-(butylamino)-5-oxopentanoate
SMILESCCCCNC(=O)CCCC(=O)[O-]
InChIInChI=1S/C9H17NO3/c1-2-3-7-10-8(11)5-4-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13)/p-1
InChIKeyMEWUUTJBMVVWDK-UHFFFAOYSA-M
XLogP-0.18
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(hexylamino)-4-oxobutanoate
CID 2192505
4-(octylamino)-4-oxobutanoate
CID 2063454
N'-heptyl-N-hexylpentanediamide
CID 154688669
calcium bis(3-(hexadecanoylamino)propanoate)
CID 139890538
ethane;N'-heptyl-N-hexylpentanediamide
CID 154688673
N-[7-(pentanoylamino)heptyl]pentanamide
CID 4139658
N-butyl-4-chlorobutanamide
CID 4218503
6-(butylamino)-6-oxohexanoic acid
CID 43529485
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-tetradecylpentanamide
CID 87172595

Frequently Asked Questions

What is the IUPAC name of 5-(butylamino)-5-oxopentanoate?
The IUPAC name of 5-(butylamino)-5-oxopentanoate (CID 7324530) is 5-(butylamino)-5-oxopentanoate.
What is the SMILES notation for 5-(butylamino)-5-oxopentanoate?
The canonical SMILES for 5-(butylamino)-5-oxopentanoate is CCCCNC(=O)CCCC(=O)[O-].
What is the InChIKey of 5-(butylamino)-5-oxopentanoate?
The InChIKey is MEWUUTJBMVVWDK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17NO3/c1-2-3-7-10-8(11)5-4-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13)/p-1.
What are the key properties of 5-(butylamino)-5-oxopentanoate?
5-(butylamino)-5-oxopentanoate has a molecular weight of 186.23 g/mol, XLogP of -0.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylamino)-5-oxopentanoate is sourced from PubChem (CID 7324530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).