2-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid

C14H16N4O3 — CID 62488883

IUPAC2-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
SMILESCC(NC(=O)CCn1cncn1)(C(=O)O)c1ccccc1
InChIInChI=1S/C14H16N4O3/c1-14(13(20)21,11-5-3-2-4-6-11)17-12(19)7-8-18-10-15-9-16-18/h2-6,9-10H,7-8H2,1H3,(H,17,19)(H,20,21)
InChIKeyDEIUNVWNTWWFSE-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.78
Rot. Bonds6

About 2-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid

2-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid (PubChem CID 62488883) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
PubChem CID62488883
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name2-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
SMILESCC(NC(=O)CCn1cncn1)(C(=O)O)c1ccccc1
InChIInChI=1S/C14H16N4O3/c1-14(13(20)21,11-5-3-2-4-6-11)17-12(19)7-8-18-10-15-9-16-18/h2-6,9-10H,7-8H2,1H3,(H,17,19)(H,20,21)
InChIKeyDEIUNVWNTWWFSE-UHFFFAOYSA-N
XLogP0.78
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid?
The IUPAC name of 2-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid (CID 62488883) is 2-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 2-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid?
The canonical SMILES for 2-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid is CC(NC(=O)CCn1cncn1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid?
The InChIKey is DEIUNVWNTWWFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-14(13(20)21,11-5-3-2-4-6-11)17-12(19)7-8-18-10-15-9-16-18/h2-6,9-10H,7-8H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 2-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid?
2-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid has a molecular weight of 288.31 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 62488883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).