tert-butyl (2S)-2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate

C32H36FN3O4 — CID 66652848

IUPACtert-butyl (2S)-2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate
SMILESCOCc1cc(-c2nc(-c3ccc(CN(C)[C@@H](C)C(=O)OC(C)(C)C)c(F)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C32H36FN3O4/c1-20-10-8-9-11-26(20)27-15-14-23(16-25(27)19-38-7)30-34-29(35-40-30)22-12-13-24(28(33)17-22)18-36(6)21(2)31(37)39-32(3,4)5/h8-17,21H,18-19H2,1-7H3/t21-/m0/s1
InChIKeyGDXSAJTVDCURMS-NRFANRHFSA-N
MW545.66 g/mol
LogP6.83
Rot. Bonds9

About tert-butyl (2S)-2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate

tert-butyl (2S)-2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate (PubChem CID 66652848) has the molecular formula C32H36FN3O4 and a molecular weight of 545.66 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate
PubChem CID66652848
Molecular FormulaC32H36FN3O4
Molecular Weight545.66 g/mol
Exact Mass545.27
IUPAC Nametert-butyl (2S)-2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate
SMILESCOCc1cc(-c2nc(-c3ccc(CN(C)[C@@H](C)C(=O)OC(C)(C)C)c(F)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C32H36FN3O4/c1-20-10-8-9-11-26(20)27-15-14-23(16-25(27)19-38-7)30-34-29(35-40-30)22-12-13-24(28(33)17-22)18-36(6)21(2)31(37)39-32(3,4)5/h8-17,21H,18-19H2,1-7H3/t21-/m0/s1
InChIKeyGDXSAJTVDCURMS-NRFANRHFSA-N
XLogP6.83
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 46829720
2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 46829766
2-Fluoro-4-[4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]benzoic acid
CID 137644547
3-[6-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 46829699
3-[[3-Fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid
CID 46940209
2-[[3-Fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 46940297
2-[[3-[5-[4-(3-Fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 46940299
2-[[2-Fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 46940388
2-[[3-Fluoro-5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 46940390
2-[[2-Fluoro-4-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 46940476
3-[Ethyl-[[3-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid
CID 46940565
3-[[2-Fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid
CID 46940567

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate (CID 66652848) is tert-butyl (2S)-2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate is COCc1cc(-c2nc(-c3ccc(CN(C)[C@@H](C)C(=O)OC(C)(C)C)c(F)c3)no2)ccc1-c1ccccc1C.
What is the InChIKey of tert-butyl (2S)-2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate?
The InChIKey is GDXSAJTVDCURMS-NRFANRHFSA-N. The full InChI is InChI=1S/C32H36FN3O4/c1-20-10-8-9-11-26(20)27-15-14-23(16-25(27)19-38-7)30-34-29(35-40-30)22-12-13-24(28(33)17-22)18-36(6)21(2)31(37)39-32(3,4)5/h8-17,21H,18-19H2,1-7H3/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate?
tert-butyl (2S)-2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate has a molecular weight of 545.66 g/mol, XLogP of 6.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate is sourced from PubChem (CID 66652848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).