2-[[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid

C20H21N3O5 — CID 119243032

IUPAC2-[[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(CNC(=O)CCc2nc(-c3ccco3)no2)C(=O)O)c1
InChIInChI=1S/C20H21N3O5/c1-13-4-2-5-14(10-13)11-15(20(25)26)12-21-17(24)7-8-18-22-19(23-28-18)16-6-3-9-27-16/h2-6,9-10,15H,7-8,11-12H2,1H3,(H,21,24)(H,25,26)
InChIKeyUNEBKLCPHUUTNY-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.63
Rot. Bonds9

About 2-[[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid

2-[[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid (PubChem CID 119243032) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-[[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
PubChem CID119243032
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name2-[[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(CNC(=O)CCc2nc(-c3ccco3)no2)C(=O)O)c1
InChIInChI=1S/C20H21N3O5/c1-13-4-2-5-14(10-13)11-15(20(25)26)12-21-17(24)7-8-18-22-19(23-28-18)16-6-3-9-27-16/h2-6,9-10,15H,7-8,11-12H2,1H3,(H,21,24)(H,25,26)
InChIKeyUNEBKLCPHUUTNY-UHFFFAOYSA-N
XLogP2.63
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]acetyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119242971
2-[[3-(furan-2-carbonylamino)propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243012
(2S)-2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanoic acid
CID 119238162
N-(2-anilino-3-methylbutyl)-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55554755
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 110888709
3-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2,2-dimethylpropanoic acid
CID 119249678
2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119242773
2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119243317
2-[(3-methylphenyl)methyl]-3-[3-(oxan-2-yl)propanoylamino]propanoic acid
CID 119243325
2-[(3-methylphenyl)methyl]-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 119242760
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 36755784
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[3-(methylcarbamoylamino)phenyl]propanamide
CID 36862559

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 2-[[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid (CID 119243032) is 2-[[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 2-[[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid is Cc1cccc(CC(CNC(=O)CCc2nc(-c3ccco3)no2)C(=O)O)c1.
What is the InChIKey of 2-[[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid?
The InChIKey is UNEBKLCPHUUTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-13-4-2-5-14(10-13)11-15(20(25)26)12-21-17(24)7-8-18-22-19(23-28-18)16-6-3-9-27-16/h2-6,9-10,15H,7-8,11-12H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 2-[[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid?
2-[[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid has a molecular weight of 383.40 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 119243032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).