methyl 5-(octadecanoylamino)pentanoate

C24H47NO3 — CID 155660844

IUPACmethyl 5-(octadecanoylamino)pentanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCCC(=O)OC
InChIInChI=1S/C24H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(26)25-22-19-18-21-24(27)28-2/h3-22H2,1-2H3,(H,25,26)
InChIKeyWIEOHFSRZXBELF-UHFFFAOYSA-N
MW397.64 g/mol
LogP6.71
Rot. Bonds21

About methyl 5-(octadecanoylamino)pentanoate

methyl 5-(octadecanoylamino)pentanoate (PubChem CID 155660844) has the molecular formula C24H47NO3 and a molecular weight of 397.64 g/mol. Its IUPAC name is methyl 5-(octadecanoylamino)pentanoate.

Molecular Properties

Compound Namemethyl 5-(octadecanoylamino)pentanoate
PubChem CID155660844
Molecular FormulaC24H47NO3
Molecular Weight397.64 g/mol
Exact Mass397.36
IUPAC Namemethyl 5-(octadecanoylamino)pentanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCCC(=O)OC
InChIInChI=1S/C24H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(26)25-22-19-18-21-24(27)28-2/h3-22H2,1-2H3,(H,25,26)
InChIKeyWIEOHFSRZXBELF-UHFFFAOYSA-N
XLogP6.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.64
LogP ≤ 56.71
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

methyl 6-(nonanoylamino)hexanoate
CID 43423430
methyl 10-(octadecanoylamino)decanoate
CID 54073329
methyl 4-(tridecanoylamino)butanoate
CID 101398455
methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
methyl 4-(hexylamino)-4-oxobutanoate
CID 108797523
methyl 4-[[2-(octanoylamino)acetyl]amino]butanoate
CID 146388718
methyl 4-(octadec-9-enoylamino)butanoate
CID 154051875
N-pentylicosanamide
CID 139961886
N-[8-(heptanoylamino)octyl]heptanamide
CID 3252783
N-octadecyloctanamide
CID 5161729
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664

Frequently Asked Questions

What is the IUPAC name of methyl 5-(octadecanoylamino)pentanoate?
The IUPAC name of methyl 5-(octadecanoylamino)pentanoate (CID 155660844) is methyl 5-(octadecanoylamino)pentanoate.
What is the SMILES notation for methyl 5-(octadecanoylamino)pentanoate?
The canonical SMILES for methyl 5-(octadecanoylamino)pentanoate is CCCCCCCCCCCCCCCCCC(=O)NCCCCC(=O)OC.
What is the InChIKey of methyl 5-(octadecanoylamino)pentanoate?
The InChIKey is WIEOHFSRZXBELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(26)25-22-19-18-21-24(27)28-2/h3-22H2,1-2H3,(H,25,26).
What are the key properties of methyl 5-(octadecanoylamino)pentanoate?
methyl 5-(octadecanoylamino)pentanoate has a molecular weight of 397.64 g/mol, XLogP of 6.71, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(octadecanoylamino)pentanoate is sourced from PubChem (CID 155660844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).