2-amino-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoic acid

C12H22N4O5 — CID 116735187

IUPAC2-amino-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoic acid
SMILESCOCCOCCOCCn1cc(CC(N)C(=O)O)nn1
InChIInChI=1S/C12H22N4O5/c1-19-4-5-21-7-6-20-3-2-16-9-10(14-15-16)8-11(13)12(17)18/h9,11H,2-8,13H2,1H3,(H,17,18)
InChIKeyKLTYBIVXTVPUQP-UHFFFAOYSA-N
MW302.33 g/mol
LogP-1.09
Rot. Bonds12

About 2-amino-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoic acid

2-amino-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoic acid (PubChem CID 116735187) has the molecular formula C12H22N4O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-amino-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoic acid
PubChem CID116735187
Molecular FormulaC12H22N4O5
Molecular Weight302.33 g/mol
Exact Mass302.16
IUPAC Name2-amino-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoic acid
SMILESCOCCOCCOCCn1cc(CC(N)C(=O)O)nn1
InChIInChI=1S/C12H22N4O5/c1-19-4-5-21-7-6-20-3-2-16-9-10(14-15-16)8-11(13)12(17)18/h9,11H,2-8,13H2,1H3,(H,17,18)
InChIKeyKLTYBIVXTVPUQP-UHFFFAOYSA-N
XLogP-1.09
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[1-(2-ethoxyethyl)triazol-4-yl]propanoic acid
CID 116735117
2-amino-3-(1-pentyltriazol-4-yl)propanoic acid
CID 91449127
2-amino-3-(1-decyltriazol-4-yl)propanoic acid
CID 116735123
2-amino-3-[1-[2-(dimethylamino)ethyl]triazol-4-yl]propanoic acid
CID 116734904
2-amino-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116735160
(2S)-2-amino-3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoic acid;hydrochloride
CID 46944244
2-amino-3-[1-[3-(dimethylamino)propyl]triazol-4-yl]propanoic acid
CID 114526544
2-amino-3-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 107052617
2-amino-3-[1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]propanoic acid
CID 116735211
2-amino-3-[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]propanoic acid
CID 103014103
2-amino-3-[1-(3-butoxy-2-hydroxypropyl)triazol-4-yl]propanoic acid
CID 107264355
2-amino-3-[1-(2-imidazol-1-ylethyl)triazol-4-yl]propanoic acid
CID 116735014

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoic acid (CID 116735187) is 2-amino-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoic acid is COCCOCCOCCn1cc(CC(N)C(=O)O)nn1.
What is the InChIKey of 2-amino-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoic acid?
The InChIKey is KLTYBIVXTVPUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O5/c1-19-4-5-21-7-6-20-3-2-16-9-10(14-15-16)8-11(13)12(17)18/h9,11H,2-8,13H2,1H3,(H,17,18).
What are the key properties of 2-amino-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoic acid?
2-amino-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoic acid has a molecular weight of 302.33 g/mol, XLogP of -1.09, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 116735187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).