(3S)-3-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid

C22H19N3O6 — CID 59300678

IUPAC(3S)-3-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
SMILESCOc1ccccc1-c1nc(COc2ccc([C@H](CC(=O)O)c3ccon3)cc2)no1
InChIInChI=1S/C22H19N3O6/c1-28-19-5-3-2-4-16(19)22-23-20(25-31-22)13-29-15-8-6-14(7-9-15)17(12-21(26)27)18-10-11-30-24-18/h2-11,17H,12-13H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyURXATXPSEMQKPJ-KRWDZBQOSA-N
MW421.41 g/mol
LogP3.92
Rot. Bonds9

About (3S)-3-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid

(3S)-3-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid (PubChem CID 59300678) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is (3S)-3-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
PubChem CID59300678
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Name(3S)-3-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
SMILESCOc1ccccc1-c1nc(COc2ccc([C@H](CC(=O)O)c3ccon3)cc2)no1
InChIInChI=1S/C22H19N3O6/c1-28-19-5-3-2-4-16(19)22-23-20(25-31-22)13-29-15-8-6-14(7-9-15)17(12-21(26)27)18-10-11-30-24-18/h2-11,17H,12-13H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyURXATXPSEMQKPJ-KRWDZBQOSA-N
XLogP3.92
TPSA120.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 67332600
2-(4-methoxyphenoxy)-N-[2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 30331884
(3S)-3-[4-[[3-ethyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 71122302
3-[(4-methoxyphenoxy)methyl]-5-phenyl-1,2,4-oxadiazole
CID 42692255
[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 16767461
(3S)-3-[4-[[2-methyl-5-(4-methylphenyl)furan-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 24897890
ethyl 3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;methane;(4-methoxyphenyl)methyl 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate
CID 162128873
5-phenyl-3-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
CID 42692252
N-methyl-2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62715487
(3S)-3-[4-[(1-benzylindazol-4-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 75201965
(3S)-3-[4-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 144624243
(3R)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 24897466

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?
The IUPAC name of (3S)-3-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid (CID 59300678) is (3S)-3-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid.
What is the SMILES notation for (3S)-3-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?
The canonical SMILES for (3S)-3-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid is COc1ccccc1-c1nc(COc2ccc([C@H](CC(=O)O)c3ccon3)cc2)no1.
What is the InChIKey of (3S)-3-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?
The InChIKey is URXATXPSEMQKPJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-28-19-5-3-2-4-16(19)22-23-20(25-31-22)13-29-15-8-6-14(7-9-15)17(12-21(26)27)18-10-11-30-24-18/h2-11,17H,12-13H2,1H3,(H,26,27)/t17-/m0/s1.
What are the key properties of (3S)-3-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?
(3S)-3-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid has a molecular weight of 421.41 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid is sourced from PubChem (CID 59300678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).