20-[[1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]icosanoic acid

C32H60N2O8 — CID 156793103

IUPAC20-[[1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]icosanoic acid
SMILESCC(=O)COCCOCCNC(=O)CCC(NCCCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C32H60N2O8/c1-28(35)27-42-26-25-41-24-23-34-30(36)21-20-29(32(39)40)33-22-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-31(37)38/h29,33H,2-27H2,1H3,(H,34,36)(H,37,38)(H,39,40)
InChIKeyUBCIOYIYENNYQM-UHFFFAOYSA-N
MW600.84 g/mol
LogP5.65
Rot. Bonds33

About 20-[[1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]icosanoic acid

20-[[1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]icosanoic acid (PubChem CID 156793103) has the molecular formula C32H60N2O8 and a molecular weight of 600.84 g/mol. Its IUPAC name is 20-[[1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]icosanoic acid.

Molecular Properties

Compound Name20-[[1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]icosanoic acid
PubChem CID156793103
Molecular FormulaC32H60N2O8
Molecular Weight600.84 g/mol
Exact Mass600.43
IUPAC Name20-[[1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]icosanoic acid
SMILESCC(=O)COCCOCCNC(=O)CCC(NCCCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C32H60N2O8/c1-28(35)27-42-26-25-41-24-23-34-30(36)21-20-29(32(39)40)33-22-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-31(37)38/h29,33H,2-27H2,1H3,(H,34,36)(H,37,38)(H,39,40)
InChIKeyUBCIOYIYENNYQM-UHFFFAOYSA-N
XLogP5.65
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.84
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 20-[[1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]icosanoic acid with MolForge

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Related Compounds

14-[2-[2-[2-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid
CID 149148398
20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid;ethane
CID 144841873
16-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecanoic acid
CID 88946816
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 174282677
18-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid
CID 89204643
14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 139387449
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 89469941
8-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-carboxy-4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-8-oxooctanoic acid
CID 123650826
2-methyl-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 130331562
(2S)-5-oxo-2-(18-oxononadecanoylamino)-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid
CID 137429269
18-oxo-18-[[4-oxo-4-[[4-oxo-4-[[4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]butyl]amino]butyl]amino]octadecanoic acid
CID 139387525
20-[[(1S)-1-carboxy-6-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]heptyl]amino]-20-oxoicosanoic acid
CID 90048145

Frequently Asked Questions

What is the IUPAC name of 20-[[1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]icosanoic acid?
The IUPAC name of 20-[[1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]icosanoic acid (CID 156793103) is 20-[[1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]icosanoic acid.
What is the SMILES notation for 20-[[1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]icosanoic acid?
The canonical SMILES for 20-[[1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]icosanoic acid is CC(=O)COCCOCCNC(=O)CCC(NCCCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 20-[[1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]icosanoic acid?
The InChIKey is UBCIOYIYENNYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60N2O8/c1-28(35)27-42-26-25-41-24-23-34-30(36)21-20-29(32(39)40)33-22-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-31(37)38/h29,33H,2-27H2,1H3,(H,34,36)(H,37,38)(H,39,40).
What are the key properties of 20-[[1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]icosanoic acid?
20-[[1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]icosanoic acid has a molecular weight of 600.84 g/mol, XLogP of 5.65, 33 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[[1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]icosanoic acid is sourced from PubChem (CID 156793103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).