5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid

C30H56N2O6 — CID 58954563

IUPAC5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NC(CCC)C(=O)O)C(=O)O
InChIInChI=1S/C30H56N2O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27(33)32-26(30(37)38)23-24-28(34)31-25(21-4-2)29(35)36/h25-26H,3-24H2,1-2H3,(H,31,34)(H,32,33)(H,35,36)(H,37,38)
InChIKeyUETUEQILOWOCHC-UHFFFAOYSA-N
MW540.79 g/mol
LogP6.75
Rot. Bonds27

About 5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid

5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid (PubChem CID 58954563) has the molecular formula C30H56N2O6 and a molecular weight of 540.79 g/mol. Its IUPAC name is 5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
PubChem CID58954563
Molecular FormulaC30H56N2O6
Molecular Weight540.79 g/mol
Exact Mass540.41
IUPAC Name5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NC(CCC)C(=O)O)C(=O)O
InChIInChI=1S/C30H56N2O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27(33)32-26(30(37)38)23-24-28(34)31-25(21-4-2)29(35)36/h25-26H,3-24H2,1-2H3,(H,31,34)(H,32,33)(H,35,36)(H,37,38)
InChIKeyUETUEQILOWOCHC-UHFFFAOYSA-N
XLogP6.75
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 56.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(hexadecanoylamino)-5-(methylamino)-5-oxopentanoic acid
CID 89136791
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
(2S)-5-amino-2-(nonadecanoylamino)-5-oxopentanoic acid
CID 171116797
5-amino-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 18318649

Frequently Asked Questions

What is the IUPAC name of 5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid?
The IUPAC name of 5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid (CID 58954563) is 5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid?
The canonical SMILES for 5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid is CCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NC(CCC)C(=O)O)C(=O)O.
What is the InChIKey of 5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid?
The InChIKey is UETUEQILOWOCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N2O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27(33)32-26(30(37)38)23-24-28(34)31-25(21-4-2)29(35)36/h25-26H,3-24H2,1-2H3,(H,31,34)(H,32,33)(H,35,36)(H,37,38).
What are the key properties of 5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid?
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid has a molecular weight of 540.79 g/mol, XLogP of 6.75, 27 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 58954563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).