3-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid

C10H16N4O3 — CID 43211035

IUPAC3-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
SMILESCC(C)C(NC(=O)CCn1cncn1)C(=O)O
InChIInChI=1S/C10H16N4O3/c1-7(2)9(10(16)17)13-8(15)3-4-14-6-11-5-12-14/h5-7,9H,3-4H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyOFLGFYMGQDINBH-UHFFFAOYSA-N
MW240.26 g/mol
LogP-0.11
Rot. Bonds6

About 3-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid

3-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid (PubChem CID 43211035) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
PubChem CID43211035
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name3-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
SMILESCC(C)C(NC(=O)CCn1cncn1)C(=O)O
InChIInChI=1S/C10H16N4O3/c1-7(2)9(10(16)17)13-8(15)3-4-14-6-11-5-12-14/h5-7,9H,3-4H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyOFLGFYMGQDINBH-UHFFFAOYSA-N
XLogP-0.11
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid (CID 43211035) is 3-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid is CC(C)C(NC(=O)CCn1cncn1)C(=O)O.
What is the InChIKey of 3-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
The InChIKey is OFLGFYMGQDINBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-7(2)9(10(16)17)13-8(15)3-4-14-6-11-5-12-14/h5-7,9H,3-4H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 3-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
3-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid has a molecular weight of 240.26 g/mol, XLogP of -0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 43211035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).