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

C19H19N3O3 — CID 155130872

IUPAC2-(methylamino)-3-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
SMILESCNC(Cc1ccc(-c2noc(-c3ccc(C)cc3)n2)cc1)C(=O)O
InChIInChI=1S/C19H19N3O3/c1-12-3-7-15(8-4-12)18-21-17(22-25-18)14-9-5-13(6-10-14)11-16(20-2)19(23)24/h3-10,16,20H,11H2,1-2H3,(H,23,24)
InChIKeyRQALXEKPUSDVOE-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.93
Rot. Bonds6

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

2-(methylamino)-3-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (PubChem CID 155130872) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-(methylamino)-3-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-(methylamino)-3-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
PubChem CID155130872
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name2-(methylamino)-3-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
SMILESCNC(Cc1ccc(-c2noc(-c3ccc(C)cc3)n2)cc1)C(=O)O
InChIInChI=1S/C19H19N3O3/c1-12-3-7-15(8-4-12)18-21-17(22-25-18)14-9-5-13(6-10-14)11-16(20-2)19(23)24/h3-10,16,20H,11H2,1-2H3,(H,23,24)
InChIKeyRQALXEKPUSDVOE-UHFFFAOYSA-N
XLogP2.93
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 59204295
(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 71604065
2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 123385908
(2R)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid
CID 83194553
(2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid
CID 162376814
3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-(4-methylphenyl)-1,3-oxazole-4-carbonyl]amino]propanoic acid
CID 58032431
3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 167716194
N-methyl-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 104698800
(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane
CID 160604055
3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]propanoic acid
CID 58032337
2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 123759498
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The IUPAC name of 2-(methylamino)-3-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (CID 155130872) is 2-(methylamino)-3-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-(methylamino)-3-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The canonical SMILES for 2-(methylamino)-3-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is CNC(Cc1ccc(-c2noc(-c3ccc(C)cc3)n2)cc1)C(=O)O.
What is the InChIKey of 2-(methylamino)-3-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The InChIKey is RQALXEKPUSDVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-12-3-7-15(8-4-12)18-21-17(22-25-18)14-9-5-13(6-10-14)11-16(20-2)19(23)24/h3-10,16,20H,11H2,1-2H3,(H,23,24).
What are the key properties of 2-(methylamino)-3-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
2-(methylamino)-3-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid has a molecular weight of 337.38 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 155130872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).