5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid

C29H54N2O4 — CID 156963106

IUPAC5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid
SMILESCCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C29H54N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(33)31-26(29(34)35)24-25-27(30)32/h9-10,26H,2-8,11-25H2,1H3,(H2,30,32)(H,31,33)(H,34,35)/b10-9+
InChIKeyWQYRXSOSQGVQAR-MDZDMXLPSA-N
MW494.76 g/mol
LogP7.20
Rot. Bonds26

About 5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid

5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid (PubChem CID 156963106) has the molecular formula C29H54N2O4 and a molecular weight of 494.76 g/mol. Its IUPAC name is 5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid
PubChem CID156963106
Molecular FormulaC29H54N2O4
Molecular Weight494.76 g/mol
Exact Mass494.41
IUPAC Name5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid
SMILESCCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C29H54N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(33)31-26(29(34)35)24-25-27(30)32/h9-10,26H,2-8,11-25H2,1H3,(H2,30,32)(H,31,33)(H,34,35)/b10-9+
InChIKeyWQYRXSOSQGVQAR-MDZDMXLPSA-N
XLogP7.20
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 57.20
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)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid
CID 171116799
5-amino-2-(nonadec-9-enoylamino)-5-oxopentanoic acid
CID 123328300
(2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid
CID 171116793
(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 52922071
5-amino-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 18318649
(2R)-5-amino-2-(heptanoylamino)-5-oxopentanoic acid
CID 107830072
(2S)-5-amino-2-(nonadecanoylamino)-5-oxopentanoic acid
CID 171116797
CID 175770301
CID 175770301
(2S)-5-amino-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid
CID 20832333
(2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid
CID 171116631
2-(dodecanoylamino)pentanedioic acid;bis(hexanamide)
CID 175413316
(2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid
CID 171116958

Frequently Asked Questions

What is the IUPAC name of 5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid?
The IUPAC name of 5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid (CID 156963106) is 5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid.
What is the SMILES notation for 5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid?
The canonical SMILES for 5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid is CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid?
The InChIKey is WQYRXSOSQGVQAR-MDZDMXLPSA-N. The full InChI is InChI=1S/C29H54N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(33)31-26(29(34)35)24-25-27(30)32/h9-10,26H,2-8,11-25H2,1H3,(H2,30,32)(H,31,33)(H,34,35)/b10-9+.
What are the key properties of 5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid?
5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid has a molecular weight of 494.76 g/mol, XLogP of 7.20, 26 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid is sourced from PubChem (CID 156963106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).