2-amino-3-[1-(3-butoxy-2-hydroxypropyl)triazol-4-yl]propanoic acid

C12H22N4O4 — CID 107264355

IUPAC2-amino-3-[1-(3-butoxy-2-hydroxypropyl)triazol-4-yl]propanoic acid
SMILESCCCCOCC(O)Cn1cc(CC(N)C(=O)O)nn1
InChIInChI=1S/C12H22N4O4/c1-2-3-4-20-8-10(17)7-16-6-9(14-15-16)5-11(13)12(18)19/h6,10-11,17H,2-5,7-8,13H2,1H3,(H,18,19)
InChIKeyQWQPSZZQAVOULC-UHFFFAOYSA-N
MW286.33 g/mol
LogP-0.59
Rot. Bonds10

About 2-amino-3-[1-(3-butoxy-2-hydroxypropyl)triazol-4-yl]propanoic acid

2-amino-3-[1-(3-butoxy-2-hydroxypropyl)triazol-4-yl]propanoic acid (PubChem CID 107264355) has the molecular formula C12H22N4O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-amino-3-[1-(3-butoxy-2-hydroxypropyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-(3-butoxy-2-hydroxypropyl)triazol-4-yl]propanoic acid
PubChem CID107264355
Molecular FormulaC12H22N4O4
Molecular Weight286.33 g/mol
Exact Mass286.16
IUPAC Name2-amino-3-[1-(3-butoxy-2-hydroxypropyl)triazol-4-yl]propanoic acid
SMILESCCCCOCC(O)Cn1cc(CC(N)C(=O)O)nn1
InChIInChI=1S/C12H22N4O4/c1-2-3-4-20-8-10(17)7-16-6-9(14-15-16)5-11(13)12(18)19/h6,10-11,17H,2-5,7-8,13H2,1H3,(H,18,19)
InChIKeyQWQPSZZQAVOULC-UHFFFAOYSA-N
XLogP-0.59
TPSA123.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3-butoxy-2-hydroxypropyl)triazole-4-carboxylic acid
CID 107264347
2-amino-3-(1-pentyltriazol-4-yl)propanoic acid
CID 91449127
2-amino-3-(1-decyltriazol-4-yl)propanoic acid
CID 116735123
1-butoxy-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol
CID 107264375
2-amino-3-[1-(2-ethoxyethyl)triazol-4-yl]propanoic acid
CID 116735117
2-amino-3-[1-[2-(butylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116734900
2-amino-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoic acid
CID 116735187
2-amino-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116735160
2-amino-3-[1-[3-(dimethylamino)propyl]triazol-4-yl]propanoic acid
CID 114526544
1-butoxy-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 107264004
2-amino-3-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 107052617
2-amino-3-[1-[2-(dimethylamino)ethyl]triazol-4-yl]propanoic acid
CID 116734904

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-(3-butoxy-2-hydroxypropyl)triazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-(3-butoxy-2-hydroxypropyl)triazol-4-yl]propanoic acid (CID 107264355) is 2-amino-3-[1-(3-butoxy-2-hydroxypropyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-(3-butoxy-2-hydroxypropyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-(3-butoxy-2-hydroxypropyl)triazol-4-yl]propanoic acid is CCCCOCC(O)Cn1cc(CC(N)C(=O)O)nn1.
What is the InChIKey of 2-amino-3-[1-(3-butoxy-2-hydroxypropyl)triazol-4-yl]propanoic acid?
The InChIKey is QWQPSZZQAVOULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O4/c1-2-3-4-20-8-10(17)7-16-6-9(14-15-16)5-11(13)12(18)19/h6,10-11,17H,2-5,7-8,13H2,1H3,(H,18,19).
What are the key properties of 2-amino-3-[1-(3-butoxy-2-hydroxypropyl)triazol-4-yl]propanoic acid?
2-amino-3-[1-(3-butoxy-2-hydroxypropyl)triazol-4-yl]propanoic acid has a molecular weight of 286.33 g/mol, XLogP of -0.59, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-(3-butoxy-2-hydroxypropyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 107264355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).