3-[[5-(2-carboxyethylamino)-6-ethoxy-6-oxohexyl]amino]propanoic acid

C14H26N2O6 — CID 90459151

IUPAC3-[[5-(2-carboxyethylamino)-6-ethoxy-6-oxohexyl]amino]propanoic acid
SMILESCCOC(=O)C(CCCCNCCC(=O)O)NCCC(=O)O
InChIInChI=1S/C14H26N2O6/c1-2-22-14(21)11(16-10-7-13(19)20)5-3-4-8-15-9-6-12(17)18/h11,15-16H,2-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyUUGUYFWKWWFIFG-UHFFFAOYSA-N
MW318.37 g/mol
LogP0.22
Rot. Bonds14

About 3-[[5-(2-carboxyethylamino)-6-ethoxy-6-oxohexyl]amino]propanoic acid

3-[[5-(2-carboxyethylamino)-6-ethoxy-6-oxohexyl]amino]propanoic acid (PubChem CID 90459151) has the molecular formula C14H26N2O6 and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-[[5-(2-carboxyethylamino)-6-ethoxy-6-oxohexyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-(2-carboxyethylamino)-6-ethoxy-6-oxohexyl]amino]propanoic acid
PubChem CID90459151
Molecular FormulaC14H26N2O6
Molecular Weight318.37 g/mol
Exact Mass318.18
IUPAC Name3-[[5-(2-carboxyethylamino)-6-ethoxy-6-oxohexyl]amino]propanoic acid
SMILESCCOC(=O)C(CCCCNCCC(=O)O)NCCC(=O)O
InChIInChI=1S/C14H26N2O6/c1-2-22-14(21)11(16-10-7-13(19)20)5-3-4-8-15-9-6-12(17)18/h11,15-16H,2-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyUUGUYFWKWWFIFG-UHFFFAOYSA-N
XLogP0.22
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(aminomethylamino)-6-(2-carboxyethylamino)hexanoic acid
CID 123699684
3-(pentylamino)propanoic acid
CID 28830294
3-[(4-ethoxy-4-oxobutyl)amino]propanoic acid
CID 64579324
4-(butylamino)-5-methoxy-5-oxopentanoic acid
CID 174549322
2-[[5-(1,2-dicarboxyethylamino)-6-ethoxy-6-oxohexyl]amino]butanedioic acid
CID 121395507
3-(12-methyltridecylamino)propanoic acid
CID 168911693
4-(dodecylamino)-5-(2-octyldodecoxy)-5-oxopentanoic acid
CID 175117111
azane;3-(dodecylamino)propanoic acid
CID 174643455
ethyl 2-(propylamino)pentanoate
CID 21021838
3-[2-(nonylamino)ethylamino]propanoic acid
CID 102117285
5-aminooxy-5-oxo-4-(pentylamino)pentanoic acid
CID 174834752
sodium;3-(hexadecylamino)propanoic acid;hydride
CID 175392938

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-carboxyethylamino)-6-ethoxy-6-oxohexyl]amino]propanoic acid?
The IUPAC name of 3-[[5-(2-carboxyethylamino)-6-ethoxy-6-oxohexyl]amino]propanoic acid (CID 90459151) is 3-[[5-(2-carboxyethylamino)-6-ethoxy-6-oxohexyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-(2-carboxyethylamino)-6-ethoxy-6-oxohexyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-(2-carboxyethylamino)-6-ethoxy-6-oxohexyl]amino]propanoic acid is CCOC(=O)C(CCCCNCCC(=O)O)NCCC(=O)O.
What is the InChIKey of 3-[[5-(2-carboxyethylamino)-6-ethoxy-6-oxohexyl]amino]propanoic acid?
The InChIKey is UUGUYFWKWWFIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O6/c1-2-22-14(21)11(16-10-7-13(19)20)5-3-4-8-15-9-6-12(17)18/h11,15-16H,2-10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[[5-(2-carboxyethylamino)-6-ethoxy-6-oxohexyl]amino]propanoic acid?
3-[[5-(2-carboxyethylamino)-6-ethoxy-6-oxohexyl]amino]propanoic acid has a molecular weight of 318.37 g/mol, XLogP of 0.22, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-carboxyethylamino)-6-ethoxy-6-oxohexyl]amino]propanoic acid is sourced from PubChem (CID 90459151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).