3-[[4-[5-[(2S)-2-phenylhexyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid

C24H29N3O3 — CID 125469213

IUPAC3-[[4-[5-[(2S)-2-phenylhexyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid
SMILESCCCC[C@@H](Cc1nnc(-c2ccc(CNCCC(=O)O)cc2)o1)c1ccccc1
InChIInChI=1S/C24H29N3O3/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/h4-6,8-13,21,25H,2-3,7,14-17H2,1H3,(H,28,29)/t21-/m0/s1
InChIKeyBFUPURMBKPFQJQ-NRFANRHFSA-N
MW407.51 g/mol
LogP4.82
Rot. Bonds12

About 3-[[4-[5-[(2S)-2-phenylhexyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid

3-[[4-[5-[(2S)-2-phenylhexyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid (PubChem CID 125469213) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-[[4-[5-[(2S)-2-phenylhexyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[5-[(2S)-2-phenylhexyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid
PubChem CID125469213
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name3-[[4-[5-[(2S)-2-phenylhexyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid
SMILESCCCC[C@@H](Cc1nnc(-c2ccc(CNCCC(=O)O)cc2)o1)c1ccccc1
InChIInChI=1S/C24H29N3O3/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/h4-6,8-13,21,25H,2-3,7,14-17H2,1H3,(H,28,29)/t21-/m0/s1
InChIKeyBFUPURMBKPFQJQ-NRFANRHFSA-N
XLogP4.82
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.82
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-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid
CID 118239109
1-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 118239127
3-[[4-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid
CID 118078782
3-[[4-[5-(2-phenylhept-1-enyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid
CID 123208538
3-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid
CID 146250309
3-[5-(4-propylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 94692581
1-(4-methylphenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 18870633
3-[[4-[5-[(Z)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid
CID 118078778
1-(5-phenyl-1,3,4-oxadiazol-2-yl)pentan-1-one
CID 148946555
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
3-[[4-[5-[(Z)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid
CID 118078779

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[(2S)-2-phenylhexyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[5-[(2S)-2-phenylhexyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid (CID 125469213) is 3-[[4-[5-[(2S)-2-phenylhexyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[5-[(2S)-2-phenylhexyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[5-[(2S)-2-phenylhexyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid is CCCC[C@@H](Cc1nnc(-c2ccc(CNCCC(=O)O)cc2)o1)c1ccccc1.
What is the InChIKey of 3-[[4-[5-[(2S)-2-phenylhexyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid?
The InChIKey is BFUPURMBKPFQJQ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29N3O3/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/h4-6,8-13,21,25H,2-3,7,14-17H2,1H3,(H,28,29)/t21-/m0/s1.
What are the key properties of 3-[[4-[5-[(2S)-2-phenylhexyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid?
3-[[4-[5-[(2S)-2-phenylhexyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid has a molecular weight of 407.51 g/mol, XLogP of 4.82, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-[(2S)-2-phenylhexyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 125469213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).