3-[[3-methyl-4-[5-[(E)-2-phenylpent-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid

C24H27N3O3 — CID 118078820

IUPAC3-[[3-methyl-4-[5-[(E)-2-phenylpent-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid
SMILESCCC/C(=C\c1nnc(-c2ccc(CNCCC(=O)O)cc2C)o1)c1ccccc1
InChIInChI=1S/C24H27N3O3/c1-3-7-20(19-8-5-4-6-9-19)15-22-26-27-24(30-22)21-11-10-18(14-17(21)2)16-25-13-12-23(28)29/h4-6,8-11,14-15,25H,3,7,12-13,16H2,1-2H3,(H,28,29)/b20-15+
InChIKeyWTKWXBQVLPWHLI-HMMYKYKNSA-N
MW405.50 g/mol
LogP4.95
Rot. Bonds10

About 3-[[3-methyl-4-[5-[(E)-2-phenylpent-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid

3-[[3-methyl-4-[5-[(E)-2-phenylpent-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid (PubChem CID 118078820) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-[[3-methyl-4-[5-[(E)-2-phenylpent-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-methyl-4-[5-[(E)-2-phenylpent-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid
PubChem CID118078820
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name3-[[3-methyl-4-[5-[(E)-2-phenylpent-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid
SMILESCCC/C(=C\c1nnc(-c2ccc(CNCCC(=O)O)cc2C)o1)c1ccccc1
InChIInChI=1S/C24H27N3O3/c1-3-7-20(19-8-5-4-6-9-19)15-22-26-27-24(30-22)21-11-10-18(14-17(21)2)16-25-13-12-23(28)29/h4-6,8-11,14-15,25H,3,7,12-13,16H2,1-2H3,(H,28,29)/b20-15+
InChIKeyWTKWXBQVLPWHLI-HMMYKYKNSA-N
XLogP4.95
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.95
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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Frequently Asked Questions

What is the IUPAC name of 3-[[3-methyl-4-[5-[(E)-2-phenylpent-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[3-methyl-4-[5-[(E)-2-phenylpent-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid (CID 118078820) is 3-[[3-methyl-4-[5-[(E)-2-phenylpent-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[3-methyl-4-[5-[(E)-2-phenylpent-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[3-methyl-4-[5-[(E)-2-phenylpent-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid is CCC/C(=C\c1nnc(-c2ccc(CNCCC(=O)O)cc2C)o1)c1ccccc1.
What is the InChIKey of 3-[[3-methyl-4-[5-[(E)-2-phenylpent-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid?
The InChIKey is WTKWXBQVLPWHLI-HMMYKYKNSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-3-7-20(19-8-5-4-6-9-19)15-22-26-27-24(30-22)21-11-10-18(14-17(21)2)16-25-13-12-23(28)29/h4-6,8-11,14-15,25H,3,7,12-13,16H2,1-2H3,(H,28,29)/b20-15+.
What are the key properties of 3-[[3-methyl-4-[5-[(E)-2-phenylpent-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid?
3-[[3-methyl-4-[5-[(E)-2-phenylpent-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid has a molecular weight of 405.50 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methyl-4-[5-[(E)-2-phenylpent-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 118078820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).