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

C11H18N4O3 — CID 43210966

IUPAC4-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid
SMILESCC(C)CC(NC(=O)CCn1ccnn1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-8(2)7-9(11(17)18)13-10(16)3-5-15-6-4-12-14-15/h4,6,8-9H,3,5,7H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyMDOZWFWUXTWCSF-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.28
Rot. Bonds7

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

4-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid (PubChem CID 43210966) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid
PubChem CID43210966
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name4-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid
SMILESCC(C)CC(NC(=O)CCn1ccnn1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-8(2)7-9(11(17)18)13-10(16)3-5-15-6-4-12-14-15/h4,6,8-9H,3,5,7H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyMDOZWFWUXTWCSF-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 4-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid?
The IUPAC name of 4-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid (CID 43210966) is 4-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid is CC(C)CC(NC(=O)CCn1ccnn1)C(=O)O.
What is the InChIKey of 4-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid?
The InChIKey is MDOZWFWUXTWCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-8(2)7-9(11(17)18)13-10(16)3-5-15-6-4-12-14-15/h4,6,8-9H,3,5,7H2,1-2H3,(H,13,16)(H,17,18).
What are the key properties of 4-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid?
4-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 4-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid is sourced from PubChem (CID 43210966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).