2-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid

C10H17N5O3 — CID 63330605

IUPAC2-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
SMILESCC(CNC(=O)NCCc1nncn1C)C(=O)O
InChIInChI=1S/C10H17N5O3/c1-7(9(16)17)5-12-10(18)11-4-3-8-14-13-6-15(8)2/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,11,12,18)
InChIKeyZJTDQFJSLBIDRG-UHFFFAOYSA-N
MW255.28 g/mol
LogP-0.62
Rot. Bonds6

About 2-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid

2-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid (PubChem CID 63330605) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
PubChem CID63330605
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Name2-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
SMILESCC(CNC(=O)NCCc1nncn1C)C(=O)O
InChIInChI=1S/C10H17N5O3/c1-7(9(16)17)5-12-10(18)11-4-3-8-14-13-6-15(8)2/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,11,12,18)
InChIKeyZJTDQFJSLBIDRG-UHFFFAOYSA-N
XLogP-0.62
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid (CID 63330605) is 2-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid is CC(CNC(=O)NCCc1nncn1C)C(=O)O.
What is the InChIKey of 2-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid?
The InChIKey is ZJTDQFJSLBIDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-7(9(16)17)5-12-10(18)11-4-3-8-14-13-6-15(8)2/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,11,12,18).
What are the key properties of 2-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid?
2-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid has a molecular weight of 255.28 g/mol, XLogP of -0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 63330605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).