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

C11H19N5O3 — CID 116734900

IUPAC2-amino-3-[1-[2-(butylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
SMILESCCCCNC(=O)Cn1cc(CC(N)C(=O)O)nn1
InChIInChI=1S/C11H19N5O3/c1-2-3-4-13-10(17)7-16-6-8(14-15-16)5-9(12)11(18)19/h6,9H,2-5,7,12H2,1H3,(H,13,17)(H,18,19)
InChIKeyJPSRIJNBOINHHZ-UHFFFAOYSA-N
MW269.30 g/mol
LogP-0.85
Rot. Bonds8

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

2-amino-3-[1-[2-(butylamino)-2-oxoethyl]triazol-4-yl]propanoic acid (PubChem CID 116734900) has the molecular formula C11H19N5O3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-amino-3-[1-[2-(butylamino)-2-oxoethyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-[2-(butylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
PubChem CID116734900
Molecular FormulaC11H19N5O3
Molecular Weight269.30 g/mol
Exact Mass269.15
IUPAC Name2-amino-3-[1-[2-(butylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
SMILESCCCCNC(=O)Cn1cc(CC(N)C(=O)O)nn1
InChIInChI=1S/C11H19N5O3/c1-2-3-4-13-10(17)7-16-6-8(14-15-16)5-9(12)11(18)19/h6,9H,2-5,7,12H2,1H3,(H,13,17)(H,18,19)
InChIKeyJPSRIJNBOINHHZ-UHFFFAOYSA-N
XLogP-0.85
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-3-[1-[2-(butylamino)-2-oxoethyl]triazol-4-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[2-(butylamino)-2-oxoethyl]triazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-[2-(butylamino)-2-oxoethyl]triazol-4-yl]propanoic acid (CID 116734900) is 2-amino-3-[1-[2-(butylamino)-2-oxoethyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-[2-(butylamino)-2-oxoethyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-[2-(butylamino)-2-oxoethyl]triazol-4-yl]propanoic acid is CCCCNC(=O)Cn1cc(CC(N)C(=O)O)nn1.
What is the InChIKey of 2-amino-3-[1-[2-(butylamino)-2-oxoethyl]triazol-4-yl]propanoic acid?
The InChIKey is JPSRIJNBOINHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3/c1-2-3-4-13-10(17)7-16-6-8(14-15-16)5-9(12)11(18)19/h6,9H,2-5,7,12H2,1H3,(H,13,17)(H,18,19).
What are the key properties of 2-amino-3-[1-[2-(butylamino)-2-oxoethyl]triazol-4-yl]propanoic acid?
2-amino-3-[1-[2-(butylamino)-2-oxoethyl]triazol-4-yl]propanoic acid has a molecular weight of 269.30 g/mol, XLogP of -0.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-[2-(butylamino)-2-oxoethyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 116734900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).