20-[(4-amino-1-carboxy-4-oxobutyl)amino]-20-oxoicosanoic acid

C25H46N2O6 — CID 88943806

IUPAC20-[(4-amino-1-carboxy-4-oxobutyl)amino]-20-oxoicosanoic acid
SMILESNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C25H46N2O6/c26-22(28)20-19-21(25(32)33)27-23(29)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-24(30)31/h21H,1-20H2,(H2,26,28)(H,27,29)(H,30,31)(H,32,33)
InChIKeyBKUNLYVJADSQNQ-UHFFFAOYSA-N
MW470.65 g/mol
LogP4.93
Rot. Bonds24

About 20-[(4-amino-1-carboxy-4-oxobutyl)amino]-20-oxoicosanoic acid

20-[(4-amino-1-carboxy-4-oxobutyl)amino]-20-oxoicosanoic acid (PubChem CID 88943806) has the molecular formula C25H46N2O6 and a molecular weight of 470.65 g/mol. Its IUPAC name is 20-[(4-amino-1-carboxy-4-oxobutyl)amino]-20-oxoicosanoic acid.

Molecular Properties

Compound Name20-[(4-amino-1-carboxy-4-oxobutyl)amino]-20-oxoicosanoic acid
PubChem CID88943806
Molecular FormulaC25H46N2O6
Molecular Weight470.65 g/mol
Exact Mass470.34
IUPAC Name20-[(4-amino-1-carboxy-4-oxobutyl)amino]-20-oxoicosanoic acid
SMILESNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C25H46N2O6/c26-22(28)20-19-21(25(32)33)27-23(29)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-24(30)31/h21H,1-20H2,(H2,26,28)(H,27,29)(H,30,31)(H,32,33)
InChIKeyBKUNLYVJADSQNQ-UHFFFAOYSA-N
XLogP4.93
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.65
LogP ≤ 54.93
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

5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid
CID 22096663
2-(dodecanoylamino)pentanedioic acid;bis(hexanamide)
CID 175413316
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
(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)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
8-[3-[4-[3-[[4-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid
CID 152763426
8-[(4-amino-1-carboxybutyl)amino]-8-oxooctanoic acid
CID 118550134
8-[[(1S)-4-amino-1-carboxybutyl]amino]-8-oxooctanoic acid
CID 118550149

Frequently Asked Questions

What is the IUPAC name of 20-[(4-amino-1-carboxy-4-oxobutyl)amino]-20-oxoicosanoic acid?
The IUPAC name of 20-[(4-amino-1-carboxy-4-oxobutyl)amino]-20-oxoicosanoic acid (CID 88943806) is 20-[(4-amino-1-carboxy-4-oxobutyl)amino]-20-oxoicosanoic acid.
What is the SMILES notation for 20-[(4-amino-1-carboxy-4-oxobutyl)amino]-20-oxoicosanoic acid?
The canonical SMILES for 20-[(4-amino-1-carboxy-4-oxobutyl)amino]-20-oxoicosanoic acid is NC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 20-[(4-amino-1-carboxy-4-oxobutyl)amino]-20-oxoicosanoic acid?
The InChIKey is BKUNLYVJADSQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N2O6/c26-22(28)20-19-21(25(32)33)27-23(29)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-24(30)31/h21H,1-20H2,(H2,26,28)(H,27,29)(H,30,31)(H,32,33).
What are the key properties of 20-[(4-amino-1-carboxy-4-oxobutyl)amino]-20-oxoicosanoic acid?
20-[(4-amino-1-carboxy-4-oxobutyl)amino]-20-oxoicosanoic acid has a molecular weight of 470.65 g/mol, XLogP of 4.93, 24 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[(4-amino-1-carboxy-4-oxobutyl)amino]-20-oxoicosanoic acid is sourced from PubChem (CID 88943806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).