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

C24H27N3O3 — CID 118078782

IUPAC3-[[4-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid
SMILESCCCC/C(=C\c1nnc(-c2ccc(CNCCC(=O)O)cc2)o1)c1ccccc1
InChIInChI=1S/C24H27N3O3/c1-2-3-7-21(19-8-5-4-6-9-19)16-22-26-27-24(30-22)20-12-10-18(11-13-20)17-25-15-14-23(28)29/h4-6,8-13,16,25H,2-3,7,14-15,17H2,1H3,(H,28,29)/b21-16+
InChIKeyQWUFWQHCEBLKDL-LTGZKZEYSA-N
MW405.50 g/mol
LogP5.03
Rot. Bonds11

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

3-[[4-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid (PubChem CID 118078782) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-[[4-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid
PubChem CID118078782
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name3-[[4-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid
SMILESCCCC/C(=C\c1nnc(-c2ccc(CNCCC(=O)O)cc2)o1)c1ccccc1
InChIInChI=1S/C24H27N3O3/c1-2-3-7-21(19-8-5-4-6-9-19)16-22-26-27-24(30-22)20-12-10-18(11-13-20)17-25-15-14-23(28)29/h4-6,8-13,16,25H,2-3,7,14-15,17H2,1H3,(H,28,29)/b21-16+
InChIKeyQWUFWQHCEBLKDL-LTGZKZEYSA-N
XLogP5.03
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.03
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-[[4-[5-(2-phenylhept-1-enyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid
CID 123208538
3-[[4-[5-[(Z)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid
CID 118078778
3-[[4-[5-[(Z)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid
CID 118078779
3-[[4-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]naphthalen-1-yl]methylamino]propanoic acid
CID 121333805
3-[[3-methyl-4-[5-[(E)-2-phenylpent-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid
CID 118078820
3-[[4-[5-[(2S)-2-phenylhexyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid
CID 125469213
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]pentanamide
CID 110320370
1-(5-phenyl-1,3,4-oxadiazol-2-yl)pentan-1-one
CID 148946555
N-pentyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 24605190
3-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid
CID 118239109
(E)-3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81251984

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid (CID 118078782) is 3-[[4-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid is CCCC/C(=C\c1nnc(-c2ccc(CNCCC(=O)O)cc2)o1)c1ccccc1.
What is the InChIKey of 3-[[4-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid?
The InChIKey is QWUFWQHCEBLKDL-LTGZKZEYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-2-3-7-21(19-8-5-4-6-9-19)16-22-26-27-24(30-22)20-12-10-18(11-13-20)17-25-15-14-23(28)29/h4-6,8-13,16,25H,2-3,7,14-15,17H2,1H3,(H,28,29)/b21-16+.
What are the key properties of 3-[[4-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid?
3-[[4-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid has a molecular weight of 405.50 g/mol, XLogP of 5.03, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 118078782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).