20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid

C26H50N2O5 — CID 123299935

IUPAC20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid
SMILESN[C@@H](CCCCNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C26H50N2O5/c27-23(26(32)33)19-17-18-22-28-24(29)20-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21-25(30)31/h23H,1-22,27H2,(H,28,29)(H,30,31)(H,32,33)/t23-/m0/s1
InChIKeyOHECFPFSLNCELZ-QHCPKHFHSA-N
MW470.70 g/mol
LogP5.79
Rot. Bonds25

About 20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid

20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid (PubChem CID 123299935) has the molecular formula C26H50N2O5 and a molecular weight of 470.70 g/mol. Its IUPAC name is 20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid.

Molecular Properties

Compound Name20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid
PubChem CID123299935
Molecular FormulaC26H50N2O5
Molecular Weight470.70 g/mol
Exact Mass470.37
IUPAC Name20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid
SMILESN[C@@H](CCCCNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C26H50N2O5/c27-23(26(32)33)19-17-18-22-28-24(29)20-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21-25(30)31/h23H,1-22,27H2,(H,28,29)(H,30,31)(H,32,33)/t23-/m0/s1
InChIKeyOHECFPFSLNCELZ-QHCPKHFHSA-N
XLogP5.79
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 55.79
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

24-[[(5S)-5-amino-5-carboxypentyl]amino]-24-oxotetracosanoic acid
CID 102018934
(2S)-2-amino-6-(8-aminooctanoylamino)hexanoic acid
CID 89408700
16-[2-[2-[2-[2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
CID 88854721
(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
18-[[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-(carboxymethyl)amino]-18-oxooctadecanoic acid
CID 129288259
2-amino-5-[[8-[(8-amino-8-oxooctyl)amino]-8-oxooctyl]amino]-5-oxopentanoic acid;sulfane
CID 158644391
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
(2S)-2-amino-6-(dodecanoylamino)hexanoic acid;N-octadecylformamide
CID 87995188
20-[[(5S)-5-carboxy-5-hydrazinylpentyl]amino]-20-oxoicosanoic acid
CID 118266936
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762

Frequently Asked Questions

What is the IUPAC name of 20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid?
The IUPAC name of 20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid (CID 123299935) is 20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid.
What is the SMILES notation for 20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid?
The canonical SMILES for 20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid is N[C@@H](CCCCNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid?
The InChIKey is OHECFPFSLNCELZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H50N2O5/c27-23(26(32)33)19-17-18-22-28-24(29)20-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21-25(30)31/h23H,1-22,27H2,(H,28,29)(H,30,31)(H,32,33)/t23-/m0/s1.
What are the key properties of 20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid?
20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid has a molecular weight of 470.70 g/mol, XLogP of 5.79, 25 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid is sourced from PubChem (CID 123299935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).