pentyl 2-(pentanoylamino)propanoate

C13H25NO3 — CID 6420533

IUPACpentyl 2-(pentanoylamino)propanoate
SMILESCCCCCOC(=O)C(C)NC(=O)CCCC
InChIInChI=1S/C13H25NO3/c1-4-6-8-10-17-13(16)11(3)14-12(15)9-7-5-2/h11H,4-10H2,1-3H3,(H,14,15)
InChIKeyWXKAZOSVPSNZLW-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.41
Rot. Bonds9

About pentyl 2-(pentanoylamino)propanoate

pentyl 2-(pentanoylamino)propanoate (PubChem CID 6420533) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is pentyl 2-(pentanoylamino)propanoate.

Molecular Properties

Compound Namepentyl 2-(pentanoylamino)propanoate
PubChem CID6420533
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Namepentyl 2-(pentanoylamino)propanoate
SMILESCCCCCOC(=O)C(C)NC(=O)CCCC
InChIInChI=1S/C13H25NO3/c1-4-6-8-10-17-13(16)11(3)14-12(15)9-7-5-2/h11H,4-10H2,1-3H3,(H,14,15)
InChIKeyWXKAZOSVPSNZLW-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
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

hexyl 2-(pentanoylamino)propanoate
CID 6420522
20-hydroxyicosyl (2S)-2-(dodecanoylamino)propanoate
CID 175557288
octyl 2-(5-chloropentanoylamino)propanoate
CID 91692214
methyl 2-(pentanoylamino)propanoate
CID 541659
dodecyl (2S)-2-(methoxycarbonylamino)propanoate
CID 20836777
heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
propan-2-yl 2-(dodecanoylamino)propanoate
CID 18625142
tetradecyl 2-(propoxycarbonylamino)propanoate
CID 6422780
methyl (2S)-2-(7-oxododecanoylamino)propanoate
CID 54049046
ethyl 2-(5-aminohexanoylamino)propanoate
CID 82851561
tert-butyl (2R)-2-(nonanoylamino)propanoate
CID 81004296
octadecyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate
CID 20837039

Frequently Asked Questions

What is the IUPAC name of pentyl 2-(pentanoylamino)propanoate?
The IUPAC name of pentyl 2-(pentanoylamino)propanoate (CID 6420533) is pentyl 2-(pentanoylamino)propanoate.
What is the SMILES notation for pentyl 2-(pentanoylamino)propanoate?
The canonical SMILES for pentyl 2-(pentanoylamino)propanoate is CCCCCOC(=O)C(C)NC(=O)CCCC.
What is the InChIKey of pentyl 2-(pentanoylamino)propanoate?
The InChIKey is WXKAZOSVPSNZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-4-6-8-10-17-13(16)11(3)14-12(15)9-7-5-2/h11H,4-10H2,1-3H3,(H,14,15).
What are the key properties of pentyl 2-(pentanoylamino)propanoate?
pentyl 2-(pentanoylamino)propanoate has a molecular weight of 243.35 g/mol, XLogP of 2.41, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(pentanoylamino)propanoate is sourced from PubChem (CID 6420533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).