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

C9H16N4O3 — CID 116735117

IUPAC2-amino-3-[1-(2-ethoxyethyl)triazol-4-yl]propanoic acid
SMILESCCOCCn1cc(CC(N)C(=O)O)nn1
InChIInChI=1S/C9H16N4O3/c1-2-16-4-3-13-6-7(11-12-13)5-8(10)9(14)15/h6,8H,2-5,10H2,1H3,(H,14,15)
InChIKeyACIJIRURDBGOHS-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.73
Rot. Bonds7

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

2-amino-3-[1-(2-ethoxyethyl)triazol-4-yl]propanoic acid (PubChem CID 116735117) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-amino-3-[1-(2-ethoxyethyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-(2-ethoxyethyl)triazol-4-yl]propanoic acid
PubChem CID116735117
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Name2-amino-3-[1-(2-ethoxyethyl)triazol-4-yl]propanoic acid
SMILESCCOCCn1cc(CC(N)C(=O)O)nn1
InChIInChI=1S/C9H16N4O3/c1-2-16-4-3-13-6-7(11-12-13)5-8(10)9(14)15/h6,8H,2-5,10H2,1H3,(H,14,15)
InChIKeyACIJIRURDBGOHS-UHFFFAOYSA-N
XLogP-0.73
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoic acid
CID 116735187
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
(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-(3-butoxy-2-hydroxypropyl)triazol-4-yl]propanoic acid
CID 107264355
5-[1-(2-ethoxyethyl)triazol-4-yl]pentanoic acid
CID 104538690
2-amino-3-[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]propanoic acid
CID 103014103
(2S)-2-amino-3-[4-(2-ethoxy-2-oxoethyl)triazol-1-yl]propanoic acid
CID 102148876

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-(2-ethoxyethyl)triazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-(2-ethoxyethyl)triazol-4-yl]propanoic acid (CID 116735117) is 2-amino-3-[1-(2-ethoxyethyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-(2-ethoxyethyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-(2-ethoxyethyl)triazol-4-yl]propanoic acid is CCOCCn1cc(CC(N)C(=O)O)nn1.
What is the InChIKey of 2-amino-3-[1-(2-ethoxyethyl)triazol-4-yl]propanoic acid?
The InChIKey is ACIJIRURDBGOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3/c1-2-16-4-3-13-6-7(11-12-13)5-8(10)9(14)15/h6,8H,2-5,10H2,1H3,(H,14,15).
What are the key properties of 2-amino-3-[1-(2-ethoxyethyl)triazol-4-yl]propanoic acid?
2-amino-3-[1-(2-ethoxyethyl)triazol-4-yl]propanoic acid has a molecular weight of 228.25 g/mol, XLogP of -0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-(2-ethoxyethyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 116735117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).