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

C9H14N4O3 — CID 61262247

IUPAC2-methyl-2-[3-(triazol-1-yl)propanoylamino]propanoic acid
SMILESCC(C)(NC(=O)CCn1ccnn1)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-9(2,8(15)16)11-7(14)3-5-13-6-4-10-12-13/h4,6H,3,5H2,1-2H3,(H,11,14)(H,15,16)
InChIKeyCMSOQCWDIQNIMA-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.35
Rot. Bonds5

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

2-methyl-2-[3-(triazol-1-yl)propanoylamino]propanoic acid (PubChem CID 61262247) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 2-methyl-2-[3-(triazol-1-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-(triazol-1-yl)propanoylamino]propanoic acid
PubChem CID61262247
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name2-methyl-2-[3-(triazol-1-yl)propanoylamino]propanoic acid
SMILESCC(C)(NC(=O)CCn1ccnn1)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-9(2,8(15)16)11-7(14)3-5-13-6-4-10-12-13/h4,6H,3,5H2,1-2H3,(H,11,14)(H,15,16)
InChIKeyCMSOQCWDIQNIMA-UHFFFAOYSA-N
XLogP-0.35
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(triazol-1-yl)propanoylamino]propanoic acid?
The IUPAC name of 2-methyl-2-[3-(triazol-1-yl)propanoylamino]propanoic acid (CID 61262247) is 2-methyl-2-[3-(triazol-1-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-(triazol-1-yl)propanoylamino]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-(triazol-1-yl)propanoylamino]propanoic acid is CC(C)(NC(=O)CCn1ccnn1)C(=O)O.
What is the InChIKey of 2-methyl-2-[3-(triazol-1-yl)propanoylamino]propanoic acid?
The InChIKey is CMSOQCWDIQNIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-9(2,8(15)16)11-7(14)3-5-13-6-4-10-12-13/h4,6H,3,5H2,1-2H3,(H,11,14)(H,15,16).
What are the key properties of 2-methyl-2-[3-(triazol-1-yl)propanoylamino]propanoic acid?
2-methyl-2-[3-(triazol-1-yl)propanoylamino]propanoic acid has a molecular weight of 226.24 g/mol, XLogP of -0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(triazol-1-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 61262247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).