4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-propan-2-ylamino]butanoic acid

C13H23N5O3 — CID 63330905

IUPAC4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)NCCc1nncn1C
InChIInChI=1S/C13H23N5O3/c1-10(2)18(8-4-5-12(19)20)13(21)14-7-6-11-16-15-9-17(11)3/h9-10H,4-8H2,1-3H3,(H,14,21)(H,19,20)
InChIKeyMZIRICHVBCSQLL-UHFFFAOYSA-N
MW297.36 g/mol
LogP0.64
Rot. Bonds8

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

4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-propan-2-ylamino]butanoic acid (PubChem CID 63330905) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-propan-2-ylamino]butanoic acid
PubChem CID63330905
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC Name4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)NCCc1nncn1C
InChIInChI=1S/C13H23N5O3/c1-10(2)18(8-4-5-12(19)20)13(21)14-7-6-11-16-15-9-17(11)3/h9-10H,4-8H2,1-3H3,(H,14,21)(H,19,20)
InChIKeyMZIRICHVBCSQLL-UHFFFAOYSA-N
XLogP0.64
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-propan-2-ylamino]butanoic acid (CID 63330905) is 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)C(=O)NCCc1nncn1C.
What is the InChIKey of 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-propan-2-ylamino]butanoic acid?
The InChIKey is MZIRICHVBCSQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-10(2)18(8-4-5-12(19)20)13(21)14-7-6-11-16-15-9-17(11)3/h9-10H,4-8H2,1-3H3,(H,14,21)(H,19,20).
What are the key properties of 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-propan-2-ylamino]butanoic acid?
4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-propan-2-ylamino]butanoic acid has a molecular weight of 297.36 g/mol, XLogP of 0.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 63330905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).