3-[decanoyl(2-oxoundecyl)amino]propanoic acid

C24H45NO4 — CID 139936744

IUPAC3-[decanoyl(2-oxoundecyl)amino]propanoic acid
SMILESCCCCCCCCCC(=O)CN(CCC(=O)O)C(=O)CCCCCCCCC
InChIInChI=1S/C24H45NO4/c1-3-5-7-9-11-13-15-17-22(26)21-25(20-19-24(28)29)23(27)18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3,(H,28,29)
InChIKeyFWLCBYIGTBRHTP-UHFFFAOYSA-N
MW411.63 g/mol
LogP6.14
Rot. Bonds21

About 3-[decanoyl(2-oxoundecyl)amino]propanoic acid

3-[decanoyl(2-oxoundecyl)amino]propanoic acid (PubChem CID 139936744) has the molecular formula C24H45NO4 and a molecular weight of 411.63 g/mol. Its IUPAC name is 3-[decanoyl(2-oxoundecyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[decanoyl(2-oxoundecyl)amino]propanoic acid
PubChem CID139936744
Molecular FormulaC24H45NO4
Molecular Weight411.63 g/mol
Exact Mass411.33
IUPAC Name3-[decanoyl(2-oxoundecyl)amino]propanoic acid
SMILESCCCCCCCCCC(=O)CN(CCC(=O)O)C(=O)CCCCCCCCC
InChIInChI=1S/C24H45NO4/c1-3-5-7-9-11-13-15-17-22(26)21-25(20-19-24(28)29)23(27)18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3,(H,28,29)
InChIKeyFWLCBYIGTBRHTP-UHFFFAOYSA-N
XLogP6.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 56.14
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

3-[decanoyl(2-hydroxyethyl)amino]propanoic acid
CID 132595707
2-[octadecanoyl(pentyl)amino]acetic acid
CID 175340865
2-[butyl(octadecanoyl)amino]acetic acid
CID 175340712
2-[propyl(tridecanoyl)amino]acetic acid
CID 139609682
2-[hexadecyl(nonanoyl)amino]acetic acid
CID 138918698
3-[2-carboxyethyl-[2-[2-carboxyethyl(decanoyl)amino]ethyl]amino]propanoic acid
CID 19347829
sodium;3-[dodecanoyl(2-hydroxyethyl)amino]propanoic acid;hydride
CID 174049778
2-[carboxymethyl(octadecanoyl)amino]acetic acid
CID 13060866
azane;2-[carboxymethyl(dodecanoyl)amino]acetic acid
CID 173442043
azanium 2-[dodecanoyl(2-oxotridecyl)amino]acetate
CID 141280609
2-[ethyl(pentadecanoyl)amino]acetic acid
CID 139609701
2-[ethyl(hexadecanoyl)amino]acetic acid
CID 86170642

Frequently Asked Questions

What is the IUPAC name of 3-[decanoyl(2-oxoundecyl)amino]propanoic acid?
The IUPAC name of 3-[decanoyl(2-oxoundecyl)amino]propanoic acid (CID 139936744) is 3-[decanoyl(2-oxoundecyl)amino]propanoic acid.
What is the SMILES notation for 3-[decanoyl(2-oxoundecyl)amino]propanoic acid?
The canonical SMILES for 3-[decanoyl(2-oxoundecyl)amino]propanoic acid is CCCCCCCCCC(=O)CN(CCC(=O)O)C(=O)CCCCCCCCC.
What is the InChIKey of 3-[decanoyl(2-oxoundecyl)amino]propanoic acid?
The InChIKey is FWLCBYIGTBRHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO4/c1-3-5-7-9-11-13-15-17-22(26)21-25(20-19-24(28)29)23(27)18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3,(H,28,29).
What are the key properties of 3-[decanoyl(2-oxoundecyl)amino]propanoic acid?
3-[decanoyl(2-oxoundecyl)amino]propanoic acid has a molecular weight of 411.63 g/mol, XLogP of 6.14, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[decanoyl(2-oxoundecyl)amino]propanoic acid is sourced from PubChem (CID 139936744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).