5-(ethylamino)-2-(octadeca-9,12-dienoylamino)-5-oxopentanoic acid

C25H44N2O4 — CID 154049490

IUPAC5-(ethylamino)-2-(octadeca-9,12-dienoylamino)-5-oxopentanoic acid
SMILESCCCCCC=CCC=CCCCCCCCC(=O)NC(CCC(=O)NCC)C(=O)O
InChIInChI=1S/C25H44N2O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(29)27-22(25(30)31)20-21-23(28)26-4-2/h8-9,11-12,22H,3-7,10,13-21H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)
InChIKeyBRONCQRHDCEGGQ-UHFFFAOYSA-N
MW436.64 g/mol
LogP5.29
Rot. Bonds20

About 5-(ethylamino)-2-(octadeca-9,12-dienoylamino)-5-oxopentanoic acid

5-(ethylamino)-2-(octadeca-9,12-dienoylamino)-5-oxopentanoic acid (PubChem CID 154049490) has the molecular formula C25H44N2O4 and a molecular weight of 436.64 g/mol. Its IUPAC name is 5-(ethylamino)-2-(octadeca-9,12-dienoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(ethylamino)-2-(octadeca-9,12-dienoylamino)-5-oxopentanoic acid
PubChem CID154049490
Molecular FormulaC25H44N2O4
Molecular Weight436.64 g/mol
Exact Mass436.33
IUPAC Name5-(ethylamino)-2-(octadeca-9,12-dienoylamino)-5-oxopentanoic acid
SMILESCCCCCC=CCC=CCCCCCCCC(=O)NC(CCC(=O)NCC)C(=O)O
InChIInChI=1S/C25H44N2O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(29)27-22(25(30)31)20-21-23(28)26-4-2/h8-9,11-12,22H,3-7,10,13-21H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)
InChIKeyBRONCQRHDCEGGQ-UHFFFAOYSA-N
XLogP5.29
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(icosa-5,8,11,14-tetraenoylamino)pentanedioic acid
CID 164519597
(2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid
CID 171116894
(2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid
CID 171116793
(2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid
CID 171116799
5-amino-2-(nonadec-9-enoylamino)-5-oxopentanoic acid
CID 123328300
5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid
CID 156963106
2-[[(Z)-octadec-9-enoyl]amino]-4-sulfanylbutanoic acid
CID 155102669
2-(octadec-9-enoylamino)butanoic acid
CID 85040613
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563
(2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid
CID 171116958
(2S)-5-amino-2-[[(Z)-pentadec-9-enoyl]amino]pentanoic acid
CID 171116957
3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
CID 5283390

Frequently Asked Questions

What is the IUPAC name of 5-(ethylamino)-2-(octadeca-9,12-dienoylamino)-5-oxopentanoic acid?
The IUPAC name of 5-(ethylamino)-2-(octadeca-9,12-dienoylamino)-5-oxopentanoic acid (CID 154049490) is 5-(ethylamino)-2-(octadeca-9,12-dienoylamino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(ethylamino)-2-(octadeca-9,12-dienoylamino)-5-oxopentanoic acid?
The canonical SMILES for 5-(ethylamino)-2-(octadeca-9,12-dienoylamino)-5-oxopentanoic acid is CCCCCC=CCC=CCCCCCCCC(=O)NC(CCC(=O)NCC)C(=O)O.
What is the InChIKey of 5-(ethylamino)-2-(octadeca-9,12-dienoylamino)-5-oxopentanoic acid?
The InChIKey is BRONCQRHDCEGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N2O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(29)27-22(25(30)31)20-21-23(28)26-4-2/h8-9,11-12,22H,3-7,10,13-21H2,1-2H3,(H,26,28)(H,27,29)(H,30,31).
What are the key properties of 5-(ethylamino)-2-(octadeca-9,12-dienoylamino)-5-oxopentanoic acid?
5-(ethylamino)-2-(octadeca-9,12-dienoylamino)-5-oxopentanoic acid has a molecular weight of 436.64 g/mol, XLogP of 5.29, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylamino)-2-(octadeca-9,12-dienoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 154049490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).