methyl 4-(docosanoylamino)butanoate

C27H53NO3 — CID 150241085

IUPACmethyl 4-(docosanoylamino)butanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCC(=O)OC
InChIInChI=1S/C27H53NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(29)28-25-22-24-27(30)31-2/h3-25H2,1-2H3,(H,28,29)
InChIKeyFXNWGMYDNSFSKJ-UHFFFAOYSA-N
MW439.73 g/mol
LogP7.88
Rot. Bonds24

About methyl 4-(docosanoylamino)butanoate

methyl 4-(docosanoylamino)butanoate (PubChem CID 150241085) has the molecular formula C27H53NO3 and a molecular weight of 439.73 g/mol. Its IUPAC name is methyl 4-(docosanoylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(docosanoylamino)butanoate
PubChem CID150241085
Molecular FormulaC27H53NO3
Molecular Weight439.73 g/mol
Exact Mass439.40
IUPAC Namemethyl 4-(docosanoylamino)butanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCC(=O)OC
InChIInChI=1S/C27H53NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(29)28-25-22-24-27(30)31-2/h3-25H2,1-2H3,(H,28,29)
InChIKeyFXNWGMYDNSFSKJ-UHFFFAOYSA-N
XLogP7.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.73
LogP ≤ 57.88
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-(docosanoylamino)butanoate?
The IUPAC name of methyl 4-(docosanoylamino)butanoate (CID 150241085) is methyl 4-(docosanoylamino)butanoate.
What is the SMILES notation for methyl 4-(docosanoylamino)butanoate?
The canonical SMILES for methyl 4-(docosanoylamino)butanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)NCCCC(=O)OC.
What is the InChIKey of methyl 4-(docosanoylamino)butanoate?
The InChIKey is FXNWGMYDNSFSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(29)28-25-22-24-27(30)31-2/h3-25H2,1-2H3,(H,28,29).
What are the key properties of methyl 4-(docosanoylamino)butanoate?
methyl 4-(docosanoylamino)butanoate has a molecular weight of 439.73 g/mol, XLogP of 7.88, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(docosanoylamino)butanoate is sourced from PubChem (CID 150241085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).