3-[2-[2-[ethyl(2-hydroxysulfanylethyl)amino]ethylamino]ethylamino]propanoic acid

C11H25N3O3S — CID 145415847

IUPAC3-[2-[2-[ethyl(2-hydroxysulfanylethyl)amino]ethylamino]ethylamino]propanoic acid
SMILESCCN(CCNCCNCCC(=O)O)CCSO
InChIInChI=1S/C11H25N3O3S/c1-2-14(9-10-18-17)8-7-13-6-5-12-4-3-11(15)16/h12-13,17H,2-10H2,1H3,(H,15,16)
InChIKeyUOGLTCYHMIJXQL-UHFFFAOYSA-N
MW279.41 g/mol
LogP0.17
Rot. Bonds13

About 3-[2-[2-[ethyl(2-hydroxysulfanylethyl)amino]ethylamino]ethylamino]propanoic acid

3-[2-[2-[ethyl(2-hydroxysulfanylethyl)amino]ethylamino]ethylamino]propanoic acid (PubChem CID 145415847) has the molecular formula C11H25N3O3S and a molecular weight of 279.41 g/mol. Its IUPAC name is 3-[2-[2-[ethyl(2-hydroxysulfanylethyl)amino]ethylamino]ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[ethyl(2-hydroxysulfanylethyl)amino]ethylamino]ethylamino]propanoic acid
PubChem CID145415847
Molecular FormulaC11H25N3O3S
Molecular Weight279.41 g/mol
Exact Mass279.16
IUPAC Name3-[2-[2-[ethyl(2-hydroxysulfanylethyl)amino]ethylamino]ethylamino]propanoic acid
SMILESCCN(CCNCCNCCC(=O)O)CCSO
InChIInChI=1S/C11H25N3O3S/c1-2-14(9-10-18-17)8-7-13-6-5-12-4-3-11(15)16/h12-13,17H,2-10H2,1H3,(H,15,16)
InChIKeyUOGLTCYHMIJXQL-UHFFFAOYSA-N
XLogP0.17
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(diethylamino)ethylamino]propanoic acid
CID 28830296
3-[2-[butyl(2-carboxyethyl)amino]ethylamino]propanoic acid
CID 18730704
3-[2-[2-[2-[2-[2-[2-(2-carboxyethylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]propanoic acid
CID 88924082
ethane;3-(propylamino)propanoic acid
CID 145416081
3-[2-[bis(2-methoxyethyl)amino]ethylamino]propanoic acid
CID 166790089
3-[2-[2-[propyl(2-sulfinoethyl)amino]ethylamino]ethylamino]propanoic acid
CID 145415868
4-[2-carboxyethyl(ethyl)amino]butanoic acid
CID 82330570
3-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]ethyl-propylamino]propanoic acid
CID 130195991
2-[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]ethyl]amino]ethylamino]acetic acid
CID 89045001
3-[ethyl(2-phenylsulfanylethyl)amino]propanoic acid
CID 79227461
3-(carboxymethylamino)propanoic acid;ethane
CID 143762125
3-[2-(nonylamino)ethylamino]propanoic acid
CID 102117285

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[ethyl(2-hydroxysulfanylethyl)amino]ethylamino]ethylamino]propanoic acid?
The IUPAC name of 3-[2-[2-[ethyl(2-hydroxysulfanylethyl)amino]ethylamino]ethylamino]propanoic acid (CID 145415847) is 3-[2-[2-[ethyl(2-hydroxysulfanylethyl)amino]ethylamino]ethylamino]propanoic acid.
What is the SMILES notation for 3-[2-[2-[ethyl(2-hydroxysulfanylethyl)amino]ethylamino]ethylamino]propanoic acid?
The canonical SMILES for 3-[2-[2-[ethyl(2-hydroxysulfanylethyl)amino]ethylamino]ethylamino]propanoic acid is CCN(CCNCCNCCC(=O)O)CCSO.
What is the InChIKey of 3-[2-[2-[ethyl(2-hydroxysulfanylethyl)amino]ethylamino]ethylamino]propanoic acid?
The InChIKey is UOGLTCYHMIJXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3O3S/c1-2-14(9-10-18-17)8-7-13-6-5-12-4-3-11(15)16/h12-13,17H,2-10H2,1H3,(H,15,16).
What are the key properties of 3-[2-[2-[ethyl(2-hydroxysulfanylethyl)amino]ethylamino]ethylamino]propanoic acid?
3-[2-[2-[ethyl(2-hydroxysulfanylethyl)amino]ethylamino]ethylamino]propanoic acid has a molecular weight of 279.41 g/mol, XLogP of 0.17, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[ethyl(2-hydroxysulfanylethyl)amino]ethylamino]ethylamino]propanoic acid is sourced from PubChem (CID 145415847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).