2-methylpropyl 4-(pentanoylamino)butanoate

C13H25NO3 — CID 58096464

IUPAC2-methylpropyl 4-(pentanoylamino)butanoate
SMILESCCCCC(=O)NCCCC(=O)OCC(C)C
InChIInChI=1S/C13H25NO3/c1-4-5-7-12(15)14-9-6-8-13(16)17-10-11(2)3/h11H,4-10H2,1-3H3,(H,14,15)
InChIKeyTUFGDFALZCGIHL-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.27
Rot. Bonds9

About 2-methylpropyl 4-(pentanoylamino)butanoate

2-methylpropyl 4-(pentanoylamino)butanoate (PubChem CID 58096464) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-methylpropyl 4-(pentanoylamino)butanoate.

Molecular Properties

Compound Name2-methylpropyl 4-(pentanoylamino)butanoate
PubChem CID58096464
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-methylpropyl 4-(pentanoylamino)butanoate
SMILESCCCCC(=O)NCCCC(=O)OCC(C)C
InChIInChI=1S/C13H25NO3/c1-4-5-7-12(15)14-9-6-8-13(16)17-10-11(2)3/h11H,4-10H2,1-3H3,(H,14,15)
InChIKeyTUFGDFALZCGIHL-UHFFFAOYSA-N
XLogP2.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.27
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

ethyl 4-(pentanoylamino)butanoate
CID 60654722
2-methylpropyl 6-(butoxycarbonylamino)hexanoate
CID 91734843
undecyl 4-(2-methylpropoxycarbonylamino)butanoate
CID 91718537
2,3-dihydroxypropyl 6-(dodecanoylamino)hexanoate
CID 101073695
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
2-methylpropyl (E)-non-5-enoate
CID 58356868
methyl 4-(tridecanoylamino)butanoate
CID 101398455
N-[7-(pentanoylamino)heptyl]pentanamide
CID 4139658
[4-(octylamino)-4-oxobutyl] octadecanoate
CID 153438746
butan-1-amine;N-butylpentanamide;ethanol;ethyl pentanoate
CID 159880902
undecyl 6-(2-methylpropoxycarbonylamino)hexanoate
CID 91740915
1-O-decyl 7-O-(2-methylpropyl) heptanedioate
CID 91718362

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(pentanoylamino)butanoate?
The IUPAC name of 2-methylpropyl 4-(pentanoylamino)butanoate (CID 58096464) is 2-methylpropyl 4-(pentanoylamino)butanoate.
What is the SMILES notation for 2-methylpropyl 4-(pentanoylamino)butanoate?
The canonical SMILES for 2-methylpropyl 4-(pentanoylamino)butanoate is CCCCC(=O)NCCCC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 4-(pentanoylamino)butanoate?
The InChIKey is TUFGDFALZCGIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-4-5-7-12(15)14-9-6-8-13(16)17-10-11(2)3/h11H,4-10H2,1-3H3,(H,14,15).
What are the key properties of 2-methylpropyl 4-(pentanoylamino)butanoate?
2-methylpropyl 4-(pentanoylamino)butanoate has a molecular weight of 243.35 g/mol, XLogP of 2.27, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(pentanoylamino)butanoate is sourced from PubChem (CID 58096464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).