3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid

C11H18N4O3 — CID 43211127

IUPAC3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid
SMILESCCC(C)C(NC(=O)CCn1ccnn1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-3-8(2)10(11(17)18)13-9(16)4-6-15-7-5-12-14-15/h5,7-8,10H,3-4,6H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyLYAGVKFHZBBDHA-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.28
Rot. Bonds7

About 3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid

3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid (PubChem CID 43211127) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid
PubChem CID43211127
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid
SMILESCCC(C)C(NC(=O)CCn1ccnn1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-3-8(2)10(11(17)18)13-9(16)4-6-15-7-5-12-14-15/h5,7-8,10H,3-4,6H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyLYAGVKFHZBBDHA-UHFFFAOYSA-N
XLogP0.28
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.28
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-(triazol-1-yl)propanoylamino]pentanoic acid?
The IUPAC name of 3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid (CID 43211127) is 3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid is CCC(C)C(NC(=O)CCn1ccnn1)C(=O)O.
What is the InChIKey of 3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid?
The InChIKey is LYAGVKFHZBBDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-3-8(2)10(11(17)18)13-9(16)4-6-15-7-5-12-14-15/h5,7-8,10H,3-4,6H2,1-2H3,(H,13,16)(H,17,18).
What are the key properties of 3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid?
3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid is sourced from PubChem (CID 43211127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).