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

C11H19N5O3 — CID 55038157

IUPAC3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
SMILESCCC(C)C(NC(=O)NCc1nncn1C)C(=O)O
InChIInChI=1S/C11H19N5O3/c1-4-7(2)9(10(17)18)14-11(19)12-5-8-15-13-6-16(8)3/h6-7,9H,4-5H2,1-3H3,(H,17,18)(H2,12,14,19)
InChIKeyLQMWHOFEVJVRCT-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.11
Rot. Bonds6

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

3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid (PubChem CID 55038157) has the molecular formula C11H19N5O3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
PubChem CID55038157
Molecular FormulaC11H19N5O3
Molecular Weight269.30 g/mol
Exact Mass269.15
IUPAC Name3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
SMILESCCC(C)C(NC(=O)NCc1nncn1C)C(=O)O
InChIInChI=1S/C11H19N5O3/c1-4-7(2)9(10(17)18)14-11(19)12-5-8-15-13-6-16(8)3/h6-7,9H,4-5H2,1-3H3,(H,17,18)(H2,12,14,19)
InChIKeyLQMWHOFEVJVRCT-UHFFFAOYSA-N
XLogP0.11
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid?
The IUPAC name of 3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid (CID 55038157) is 3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid is CCC(C)C(NC(=O)NCc1nncn1C)C(=O)O.
What is the InChIKey of 3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid?
The InChIKey is LQMWHOFEVJVRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3/c1-4-7(2)9(10(17)18)14-11(19)12-5-8-15-13-6-16(8)3/h6-7,9H,4-5H2,1-3H3,(H,17,18)(H2,12,14,19).
What are the key properties of 3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid?
3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 55038157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).