2-acetamido-3-[1-(4-hydroxybutyl)triazol-4-yl]propanoic acid

C11H18N4O4 — CID 118334003

IUPAC2-acetamido-3-[1-(4-hydroxybutyl)triazol-4-yl]propanoic acid
SMILESCC(=O)NC(Cc1cn(CCCCO)nn1)C(=O)O
InChIInChI=1S/C11H18N4O4/c1-8(17)12-10(11(18)19)6-9-7-15(14-13-9)4-2-3-5-16/h7,10,16H,2-6H2,1H3,(H,12,17)(H,18,19)
InChIKeyCEYDBDAXLSBSJJ-UHFFFAOYSA-N
MW270.29 g/mol
LogP-0.82
Rot. Bonds8

About 2-acetamido-3-[1-(4-hydroxybutyl)triazol-4-yl]propanoic acid

2-acetamido-3-[1-(4-hydroxybutyl)triazol-4-yl]propanoic acid (PubChem CID 118334003) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-acetamido-3-[1-(4-hydroxybutyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[1-(4-hydroxybutyl)triazol-4-yl]propanoic acid
PubChem CID118334003
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name2-acetamido-3-[1-(4-hydroxybutyl)triazol-4-yl]propanoic acid
SMILESCC(=O)NC(Cc1cn(CCCCO)nn1)C(=O)O
InChIInChI=1S/C11H18N4O4/c1-8(17)12-10(11(18)19)6-9-7-15(14-13-9)4-2-3-5-16/h7,10,16H,2-6H2,1H3,(H,12,17)(H,18,19)
InChIKeyCEYDBDAXLSBSJJ-UHFFFAOYSA-N
XLogP-0.82
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[1-(4-hydroxybutyl)triazol-4-yl]propanoic acid?
The IUPAC name of 2-acetamido-3-[1-(4-hydroxybutyl)triazol-4-yl]propanoic acid (CID 118334003) is 2-acetamido-3-[1-(4-hydroxybutyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[1-(4-hydroxybutyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[1-(4-hydroxybutyl)triazol-4-yl]propanoic acid is CC(=O)NC(Cc1cn(CCCCO)nn1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[1-(4-hydroxybutyl)triazol-4-yl]propanoic acid?
The InChIKey is CEYDBDAXLSBSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-8(17)12-10(11(18)19)6-9-7-15(14-13-9)4-2-3-5-16/h7,10,16H,2-6H2,1H3,(H,12,17)(H,18,19).
What are the key properties of 2-acetamido-3-[1-(4-hydroxybutyl)triazol-4-yl]propanoic acid?
2-acetamido-3-[1-(4-hydroxybutyl)triazol-4-yl]propanoic acid has a molecular weight of 270.29 g/mol, XLogP of -0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[1-(4-hydroxybutyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 118334003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).