2-methyl-3-[2-methylpropanoyl(1H-1,2,4-triazol-5-yl)amino]propanoic acid

C10H16N4O3 — CID 82321065

IUPAC2-methyl-3-[2-methylpropanoyl(1H-1,2,4-triazol-5-yl)amino]propanoic acid
SMILESCC(C)C(=O)N(CC(C)C(=O)O)c1ncn[nH]1
InChIInChI=1S/C10H16N4O3/c1-6(2)8(15)14(4-7(3)9(16)17)10-11-5-12-13-10/h5-7H,4H2,1-3H3,(H,16,17)(H,11,12,13)
InChIKeyDFMWHDYSELLVFI-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.51
Rot. Bonds5

About 2-methyl-3-[2-methylpropanoyl(1H-1,2,4-triazol-5-yl)amino]propanoic acid

2-methyl-3-[2-methylpropanoyl(1H-1,2,4-triazol-5-yl)amino]propanoic acid (PubChem CID 82321065) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-methyl-3-[2-methylpropanoyl(1H-1,2,4-triazol-5-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-methylpropanoyl(1H-1,2,4-triazol-5-yl)amino]propanoic acid
PubChem CID82321065
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name2-methyl-3-[2-methylpropanoyl(1H-1,2,4-triazol-5-yl)amino]propanoic acid
SMILESCC(C)C(=O)N(CC(C)C(=O)O)c1ncn[nH]1
InChIInChI=1S/C10H16N4O3/c1-6(2)8(15)14(4-7(3)9(16)17)10-11-5-12-13-10/h5-7H,4H2,1-3H3,(H,16,17)(H,11,12,13)
InChIKeyDFMWHDYSELLVFI-UHFFFAOYSA-N
XLogP0.51
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-methylpropanoyl(1H-1,2,4-triazol-5-yl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[2-methylpropanoyl(1H-1,2,4-triazol-5-yl)amino]propanoic acid (CID 82321065) is 2-methyl-3-[2-methylpropanoyl(1H-1,2,4-triazol-5-yl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[2-methylpropanoyl(1H-1,2,4-triazol-5-yl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[2-methylpropanoyl(1H-1,2,4-triazol-5-yl)amino]propanoic acid is CC(C)C(=O)N(CC(C)C(=O)O)c1ncn[nH]1.
What is the InChIKey of 2-methyl-3-[2-methylpropanoyl(1H-1,2,4-triazol-5-yl)amino]propanoic acid?
The InChIKey is DFMWHDYSELLVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-6(2)8(15)14(4-7(3)9(16)17)10-11-5-12-13-10/h5-7H,4H2,1-3H3,(H,16,17)(H,11,12,13).
What are the key properties of 2-methyl-3-[2-methylpropanoyl(1H-1,2,4-triazol-5-yl)amino]propanoic acid?
2-methyl-3-[2-methylpropanoyl(1H-1,2,4-triazol-5-yl)amino]propanoic acid has a molecular weight of 240.26 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-methylpropanoyl(1H-1,2,4-triazol-5-yl)amino]propanoic acid is sourced from PubChem (CID 82321065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).