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

C27H25N3O5 — CID 58066203

IUPAC2-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid
SMILESCOCc1cc(-c2nc(-c3cccc(CC(=O)NCC(=O)O)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C27H25N3O5/c1-17-6-3-4-9-22(17)23-11-10-20(14-21(23)16-34-2)27-29-26(30-35-27)19-8-5-7-18(12-19)13-24(31)28-15-25(32)33/h3-12,14H,13,15-16H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyDAVJUMXVQGKHHK-UHFFFAOYSA-N
MW471.51 g/mol
LogP4.27
Rot. Bonds9

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

2-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid (PubChem CID 58066203) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is 2-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid
PubChem CID58066203
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name2-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid
SMILESCOCc1cc(-c2nc(-c3cccc(CC(=O)NCC(=O)O)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C27H25N3O5/c1-17-6-3-4-9-22(17)23-11-10-20(14-21(23)16-34-2)27-29-26(30-35-27)19-8-5-7-18(12-19)13-24(31)28-15-25(32)33/h3-12,14H,13,15-16H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyDAVJUMXVQGKHHK-UHFFFAOYSA-N
XLogP4.27
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid with MolForge

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Related Compounds

ethyl 3-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoate
CID 66677470
3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoic acid
CID 58066313
3-[3-(2-methoxyethoxymethyl)phenyl]-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole
CID 59495636
1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanone;propanoic acid
CID 143783914
N-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]propan-2-amine
CID 66678507
4-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]butane-1,2-diol
CID 58066205
3-[[3-[5-[4-(4-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid
CID 130415276
methyl 2-chloro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 66678050
2-[[3-[5-[3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 58066357
methyl 3-methoxy-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 25255773
N-(2,3-dihydroxypropyl)-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide
CID 58066379
2-[1-[4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl-methylamino]acetic acid;hydrochloride
CID 172843089

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid (CID 58066203) is 2-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid is COCc1cc(-c2nc(-c3cccc(CC(=O)NCC(=O)O)c3)no2)ccc1-c1ccccc1C.
What is the InChIKey of 2-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid?
The InChIKey is DAVJUMXVQGKHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-17-6-3-4-9-22(17)23-11-10-20(14-21(23)16-34-2)27-29-26(30-35-27)19-8-5-7-18(12-19)13-24(31)28-15-25(32)33/h3-12,14H,13,15-16H2,1-2H3,(H,28,31)(H,32,33).
What are the key properties of 2-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid?
2-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid has a molecular weight of 471.51 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid is sourced from PubChem (CID 58066203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).