3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-phenylpropanoic acid

C14H17N3O3 — CID 106416924

IUPAC3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-phenylpropanoic acid
SMILESCc1noc(CCNCC(C(=O)O)c2ccccc2)n1
InChIInChI=1S/C14H17N3O3/c1-10-16-13(20-17-10)7-8-15-9-12(14(18)19)11-5-3-2-4-6-11/h2-6,12,15H,7-9H2,1H3,(H,18,19)
InChIKeyZZPOETGRSJRNHL-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.38
Rot. Bonds7

About 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-phenylpropanoic acid

3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-phenylpropanoic acid (PubChem CID 106416924) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-phenylpropanoic acid
PubChem CID106416924
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-phenylpropanoic acid
SMILESCc1noc(CCNCC(C(=O)O)c2ccccc2)n1
InChIInChI=1S/C14H17N3O3/c1-10-16-13(20-17-10)7-8-15-9-12(14(18)19)11-5-3-2-4-6-11/h2-6,12,15H,7-9H2,1H3,(H,18,19)
InChIKeyZZPOETGRSJRNHL-UHFFFAOYSA-N
XLogP1.38
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-2-phenylpropanoic acid
CID 119254469
2-phenyl-3-(2-phenylethylamino)propanoic acid
CID 64564787
2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid
CID 106419648
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]propan-2-ol
CID 106416371
N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-phenylpropan-1-amine
CID 103901524
(2R,3S)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-phenylbutan-2-amine
CID 97065414
(2S)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]-2-phenylacetic acid
CID 119372360
2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]propanoic acid
CID 106414068
2-phenyl-3-(2-thiophen-3-ylethylamino)propanoic acid
CID 64561326
4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid
CID 114185805
3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methyl-1-phenylpropyl)propanamide
CID 86917615
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111010864

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-phenylpropanoic acid?
The IUPAC name of 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-phenylpropanoic acid (CID 106416924) is 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-phenylpropanoic acid is Cc1noc(CCNCC(C(=O)O)c2ccccc2)n1.
What is the InChIKey of 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-phenylpropanoic acid?
The InChIKey is ZZPOETGRSJRNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-10-16-13(20-17-10)7-8-15-9-12(14(18)19)11-5-3-2-4-6-11/h2-6,12,15H,7-9H2,1H3,(H,18,19).
What are the key properties of 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-phenylpropanoic acid?
3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-phenylpropanoic acid has a molecular weight of 275.31 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-phenylpropanoic acid is sourced from PubChem (CID 106416924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).