3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoic acid

C15H19N3O3 — CID 43468492

IUPAC3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoic acid
SMILESCc1ccc(-c2nnc(CNC(C(=O)O)C(C)C)o2)cc1
InChIInChI=1S/C15H19N3O3/c1-9(2)13(15(19)20)16-8-12-17-18-14(21-12)11-6-4-10(3)5-7-11/h4-7,9,13,16H,8H2,1-3H3,(H,19,20)
InChIKeyIKLBSZYDHJPXRK-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.24
Rot. Bonds6

About 3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoic acid

3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoic acid (PubChem CID 43468492) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoic acid
PubChem CID43468492
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoic acid
SMILESCc1ccc(-c2nnc(CNC(C(=O)O)C(C)C)o2)cc1
InChIInChI=1S/C15H19N3O3/c1-9(2)13(15(19)20)16-8-12-17-18-14(21-12)11-6-4-10(3)5-7-11/h4-7,9,13,16H,8H2,1-3H3,(H,19,20)
InChIKeyIKLBSZYDHJPXRK-UHFFFAOYSA-N
XLogP2.24
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoic acid with MolForge

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Related Compounds

tert-butyl (2R)-3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoate
CID 95305462
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylamino]-3-methylbutanoic acid
CID 43468410
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]propanoic acid
CID 43466953
N-[[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62138508
N-[[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62138872
2-(4-methylphenoxy)-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]acetamide
CID 110319572
4-tert-butyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 110319544
3-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]butanamide
CID 103914210
1-(4-methylphenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 18870633
N-[[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 79205528
2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 52906307
4-(4-methylphenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]butanamide
CID 110615805

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoic acid (CID 43468492) is 3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoic acid is Cc1ccc(-c2nnc(CNC(C(=O)O)C(C)C)o2)cc1.
What is the InChIKey of 3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoic acid?
The InChIKey is IKLBSZYDHJPXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-9(2)13(15(19)20)16-8-12-17-18-14(21-12)11-6-4-10(3)5-7-11/h4-7,9,13,16H,8H2,1-3H3,(H,19,20).
What are the key properties of 3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoic acid?
3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoic acid is sourced from PubChem (CID 43468492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).