2-[methyl-[[2-methyl-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid

C27H27N3O3 — CID 58083442

IUPAC2-[methyl-[[2-methyl-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
SMILESCc1cc(-c2noc(-c3ccc(-c4ccccc4C)c(C)c3)n2)ccc1CN(C)CC(=O)O
InChIInChI=1S/C27H27N3O3/c1-17-7-5-6-8-23(17)24-12-11-21(14-19(24)3)27-28-26(29-33-27)20-9-10-22(18(2)13-20)15-30(4)16-25(31)32/h5-14H,15-16H2,1-4H3,(H,31,32)
InChIKeyWMPFMRPNKXMAHS-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.51
Rot. Bonds7

About 2-[methyl-[[2-methyl-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid

2-[methyl-[[2-methyl-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (PubChem CID 58083442) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[methyl-[[2-methyl-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[[2-methyl-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
PubChem CID58083442
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name2-[methyl-[[2-methyl-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
SMILESCc1cc(-c2noc(-c3ccc(-c4ccccc4C)c(C)c3)n2)ccc1CN(C)CC(=O)O
InChIInChI=1S/C27H27N3O3/c1-17-7-5-6-8-23(17)24-12-11-21(14-19(24)3)27-28-26(29-33-27)20-9-10-22(18(2)13-20)15-30(4)16-25(31)32/h5-14H,15-16H2,1-4H3,(H,31,32)
InChIKeyWMPFMRPNKXMAHS-UHFFFAOYSA-N
XLogP5.51
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2,3-difluoro-4-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 46931793
tert-butyl 2-[methyl-[[3-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate
CID 66678352
1-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one
CID 58066281
[2-methyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 66678083
tert-butyl 2-[[2-methoxy-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate
CID 66678210
2-[[3-[5-[3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 58066357
2-[[2-chloro-4-[5-[4-[4-[2-[[4-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylamino]acetyl]oxy-2-methylphenyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 149118876
2-[[4-[5-[4-(2-ethylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 46931454
2-[1-[4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl-methylamino]acetic acid;hydrochloride
CID 172843089
2-[[3-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-ethylamino]acetic acid
CID 58066272
2-[[4-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 46940920
(2S)-2-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-3-methylbutanoic acid;hydrochloride
CID 172795864

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[2-methyl-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[[2-methyl-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (CID 58083442) is 2-[methyl-[[2-methyl-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[[2-methyl-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[[2-methyl-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is Cc1cc(-c2noc(-c3ccc(-c4ccccc4C)c(C)c3)n2)ccc1CN(C)CC(=O)O.
What is the InChIKey of 2-[methyl-[[2-methyl-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
The InChIKey is WMPFMRPNKXMAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-17-7-5-6-8-23(17)24-12-11-21(14-19(24)3)27-28-26(29-33-27)20-9-10-22(18(2)13-20)15-30(4)16-25(31)32/h5-14H,15-16H2,1-4H3,(H,31,32).
What are the key properties of 2-[methyl-[[2-methyl-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
2-[methyl-[[2-methyl-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid has a molecular weight of 441.53 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[2-methyl-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 58083442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).