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

C14H16N4O3 — CID 28788825

IUPAC(2S)-3-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
SMILESO=C(CCn1cncn1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H16N4O3/c19-13(6-7-18-10-15-9-16-18)17-12(14(20)21)8-11-4-2-1-3-5-11/h1-5,9-10,12H,6-8H2,(H,17,19)(H,20,21)/t12-/m0/s1
InChIKeyYDIOFEDOPQYVTC-LBPRGKRZSA-N
MW288.31 g/mol
LogP0.48
Rot. Bonds7

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

(2S)-3-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid (PubChem CID 28788825) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
PubChem CID28788825
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name(2S)-3-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
SMILESO=C(CCn1cncn1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H16N4O3/c19-13(6-7-18-10-15-9-16-18)17-12(14(20)21)8-11-4-2-1-3-5-11/h1-5,9-10,12H,6-8H2,(H,17,19)(H,20,21)/t12-/m0/s1
InChIKeyYDIOFEDOPQYVTC-LBPRGKRZSA-N
XLogP0.48
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-phenyl-3-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
CID 43211205
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
N-(1-phenyl-2-pyrazol-1-ylethyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 91775636
3,3-dimethyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
CID 43467801
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide
CID 95040075
3-phenyl-2-[(2-pyridin-4-ylacetyl)amino]propanoic acid
CID 16785065
(2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid
CID 58235472
2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid
CID 13294988
N-[(3-fluorophenyl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 47161044
N-(3-amino-3-phenylpropyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 80506321
(2R)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-phenylpropanoic acid
CID 11024167

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid (CID 28788825) is (2S)-3-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid is O=C(CCn1cncn1)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid?
The InChIKey is YDIOFEDOPQYVTC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16N4O3/c19-13(6-7-18-10-15-9-16-18)17-12(14(20)21)8-11-4-2-1-3-5-11/h1-5,9-10,12H,6-8H2,(H,17,19)(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid?
(2S)-3-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid has a molecular weight of 288.31 g/mol, XLogP of 0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 28788825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).