hexyl 2-(pentanoylamino)propanoate

C14H27NO3 — CID 6420522

IUPAChexyl 2-(pentanoylamino)propanoate
SMILESCCCCCCOC(=O)C(C)NC(=O)CCCC
InChIInChI=1S/C14H27NO3/c1-4-6-8-9-11-18-14(17)12(3)15-13(16)10-7-5-2/h12H,4-11H2,1-3H3,(H,15,16)
InChIKeyTYNDCDQQHCZGMS-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.80
Rot. Bonds10

About hexyl 2-(pentanoylamino)propanoate

hexyl 2-(pentanoylamino)propanoate (PubChem CID 6420522) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is hexyl 2-(pentanoylamino)propanoate.

Molecular Properties

Compound Namehexyl 2-(pentanoylamino)propanoate
PubChem CID6420522
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Namehexyl 2-(pentanoylamino)propanoate
SMILESCCCCCCOC(=O)C(C)NC(=O)CCCC
InChIInChI=1S/C14H27NO3/c1-4-6-8-9-11-18-14(17)12(3)15-13(16)10-7-5-2/h12H,4-11H2,1-3H3,(H,15,16)
InChIKeyTYNDCDQQHCZGMS-UHFFFAOYSA-N
XLogP2.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.80
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

pentyl 2-(pentanoylamino)propanoate
CID 6420533
20-hydroxyicosyl (2S)-2-(dodecanoylamino)propanoate
CID 175557288
octyl 2-(5-chloropentanoylamino)propanoate
CID 91692214
methyl 2-(pentanoylamino)propanoate
CID 541659
heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
dodecyl (2S)-2-(methoxycarbonylamino)propanoate
CID 20836777
propan-2-yl 2-(dodecanoylamino)propanoate
CID 18625142
tetradecyl 2-(propoxycarbonylamino)propanoate
CID 6422780
methyl (2S)-2-(7-oxododecanoylamino)propanoate
CID 54049046
tert-butyl (2R)-2-(nonanoylamino)propanoate
CID 81004296
octadecyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate
CID 20837039
(3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid
CID 141331843

Frequently Asked Questions

What is the IUPAC name of hexyl 2-(pentanoylamino)propanoate?
The IUPAC name of hexyl 2-(pentanoylamino)propanoate (CID 6420522) is hexyl 2-(pentanoylamino)propanoate.
What is the SMILES notation for hexyl 2-(pentanoylamino)propanoate?
The canonical SMILES for hexyl 2-(pentanoylamino)propanoate is CCCCCCOC(=O)C(C)NC(=O)CCCC.
What is the InChIKey of hexyl 2-(pentanoylamino)propanoate?
The InChIKey is TYNDCDQQHCZGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-4-6-8-9-11-18-14(17)12(3)15-13(16)10-7-5-2/h12H,4-11H2,1-3H3,(H,15,16).
What are the key properties of hexyl 2-(pentanoylamino)propanoate?
hexyl 2-(pentanoylamino)propanoate has a molecular weight of 257.37 g/mol, XLogP of 2.80, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(pentanoylamino)propanoate is sourced from PubChem (CID 6420522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).