2-(2-ethoxyicosylamino)butanoic acid

C26H53NO3 — CID 88683624

IUPAC2-(2-ethoxyicosylamino)butanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CNC(CC)C(=O)O)OCC
InChIInChI=1S/C26H53NO3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(30-6-3)23-27-25(5-2)26(28)29/h24-25,27H,4-23H2,1-3H3,(H,28,29)
InChIKeyNQQJLVBOEIWKFQ-UHFFFAOYSA-N
MW427.71 g/mol
LogP7.50
Rot. Bonds24

About 2-(2-ethoxyicosylamino)butanoic acid

2-(2-ethoxyicosylamino)butanoic acid (PubChem CID 88683624) has the molecular formula C26H53NO3 and a molecular weight of 427.71 g/mol. Its IUPAC name is 2-(2-ethoxyicosylamino)butanoic acid.

Molecular Properties

Compound Name2-(2-ethoxyicosylamino)butanoic acid
PubChem CID88683624
Molecular FormulaC26H53NO3
Molecular Weight427.71 g/mol
Exact Mass427.40
IUPAC Name2-(2-ethoxyicosylamino)butanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CNC(CC)C(=O)O)OCC
InChIInChI=1S/C26H53NO3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(30-6-3)23-27-25(5-2)26(28)29/h24-25,27H,4-23H2,1-3H3,(H,28,29)
InChIKeyNQQJLVBOEIWKFQ-UHFFFAOYSA-N
XLogP7.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.71
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-N-(2-ethoxydecyl)decan-1-amine
CID 155672905
2-[2-(1-carboxynonylamino)ethylamino]decanoic acid
CID 86120299
9-ethoxyoctadecane
CID 87148376
2-(propylamino)tetradecanoic acid
CID 54527307
2-(pentylamino)octanoic acid
CID 129188286
2-ethoxyoctyl hydrogen carbonate
CID 139923121
4-ethoxytridecan-2-one
CID 89225856
6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecylamino]-2-[[(2S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]hexadecyl]amino]hexanoic acid
CID 91389023
2-ethoxyicosanoic acid
CID 86106777
2-(dodecylamino)hexanoic acid
CID 139637216
3-ethoxyoctyl hydrogen carbonate
CID 139923205
4-ethoxydodecane;sulfuric acid
CID 87841741

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyicosylamino)butanoic acid?
The IUPAC name of 2-(2-ethoxyicosylamino)butanoic acid (CID 88683624) is 2-(2-ethoxyicosylamino)butanoic acid.
What is the SMILES notation for 2-(2-ethoxyicosylamino)butanoic acid?
The canonical SMILES for 2-(2-ethoxyicosylamino)butanoic acid is CCCCCCCCCCCCCCCCCCC(CNC(CC)C(=O)O)OCC.
What is the InChIKey of 2-(2-ethoxyicosylamino)butanoic acid?
The InChIKey is NQQJLVBOEIWKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53NO3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(30-6-3)23-27-25(5-2)26(28)29/h24-25,27H,4-23H2,1-3H3,(H,28,29).
What are the key properties of 2-(2-ethoxyicosylamino)butanoic acid?
2-(2-ethoxyicosylamino)butanoic acid has a molecular weight of 427.71 g/mol, XLogP of 7.50, 24 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyicosylamino)butanoic acid is sourced from PubChem (CID 88683624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).