2-phenyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid

C13H14N4O3 — CID 62488531

IUPAC2-phenyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid
SMILESCC(NC(=O)Cn1cncn1)(C(=O)O)c1ccccc1
InChIInChI=1S/C13H14N4O3/c1-13(12(19)20,10-5-3-2-4-6-10)16-11(18)7-17-9-14-8-15-17/h2-6,8-9H,7H2,1H3,(H,16,18)(H,19,20)
InChIKeyZDSZBJVDEUUVDM-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.39
Rot. Bonds5

About 2-phenyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid

2-phenyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid (PubChem CID 62488531) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-phenyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-phenyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid
PubChem CID62488531
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2-phenyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid
SMILESCC(NC(=O)Cn1cncn1)(C(=O)O)c1ccccc1
InChIInChI=1S/C13H14N4O3/c1-13(12(19)20,10-5-3-2-4-6-10)16-11(18)7-17-9-14-8-15-17/h2-6,8-9H,7H2,1H3,(H,16,18)(H,19,20)
InChIKeyZDSZBJVDEUUVDM-UHFFFAOYSA-N
XLogP0.39
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
CID 62488883
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CID 13210052
2-[[2-(methylamino)acetyl]amino]-2-phenylpropanoic acid
CID 55078720
2-phenyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid
CID 55078201
2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-2-phenylpropanoic acid
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1-phenyl-2-(1,2,4-triazol-1-yl)ethanone
CID 2764809
2-(1,2,4-triazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 3299775
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide
CID 95040075
(2R)-2-acetamido-2-phenylpropanoic acid
CID 91535796
2-(hexanoylamino)-2-phenylpropanoic acid
CID 62487129
2-phenyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]propanoic acid
CID 154746178
2-ethyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]butanoic acid
CID 113308433

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid?
The IUPAC name of 2-phenyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid (CID 62488531) is 2-phenyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-phenyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 2-phenyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid is CC(NC(=O)Cn1cncn1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-phenyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid?
The InChIKey is ZDSZBJVDEUUVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-13(12(19)20,10-5-3-2-4-6-10)16-11(18)7-17-9-14-8-15-17/h2-6,8-9H,7H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-phenyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid?
2-phenyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid has a molecular weight of 274.28 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 62488531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).