ethyl (2S)-2-amino-3-[4-[5-[3-(4-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate;hydrochloride

C26H26ClN3O5 — CID 162659817

IUPACethyl (2S)-2-amino-3-[4-[5-[3-(4-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate;hydrochloride
SMILESCCOC(=O)[C@@H](N)Cc1ccc(-c2noc(-c3ccc(OC)c(-c4ccc(O)cc4)c3)n2)cc1.Cl
InChIInChI=1S/C26H25N3O5.ClH/c1-3-33-26(31)22(27)14-16-4-6-18(7-5-16)24-28-25(34-29-24)19-10-13-23(32-2)21(15-19)17-8-11-20(30)12-9-17;/h4-13,15,22,30H,3,14,27H2,1-2H3;1H/t22-;/m0./s1
InChIKeyFDHCEYZPGFGLIZ-FTBISJDPSA-N
MW495.96 g/mol
LogP4.64
Rot. Bonds8

About ethyl (2S)-2-amino-3-[4-[5-[3-(4-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate;hydrochloride

ethyl (2S)-2-amino-3-[4-[5-[3-(4-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate;hydrochloride (PubChem CID 162659817) has the molecular formula C26H26ClN3O5 and a molecular weight of 495.96 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-[4-[5-[3-(4-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2S)-2-amino-3-[4-[5-[3-(4-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate;hydrochloride
PubChem CID162659817
Molecular FormulaC26H26ClN3O5
Molecular Weight495.96 g/mol
Exact Mass495.16
IUPAC Nameethyl (2S)-2-amino-3-[4-[5-[3-(4-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate;hydrochloride
SMILESCCOC(=O)[C@@H](N)Cc1ccc(-c2noc(-c3ccc(OC)c(-c4ccc(O)cc4)c3)n2)cc1.Cl
InChIInChI=1S/C26H25N3O5.ClH/c1-3-33-26(31)22(27)14-16-4-6-18(7-5-16)24-28-25(34-29-24)19-10-13-23(32-2)21(15-19)17-8-11-20(30)12-9-17;/h4-13,15,22,30H,3,14,27H2,1-2H3;1H/t22-;/m0./s1
InChIKeyFDHCEYZPGFGLIZ-FTBISJDPSA-N
XLogP4.64
TPSA120.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.96
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-(5-(3-Cyano-4-isopropyloxyphenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 11689680
3-(3-Methyl-4-{5-[4-(propan-2-yloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl}phenyl)butanoic acid
CID 11496072
2-Methyl-3-(3-methyl-4-{5-[4-(propan-2-yloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl}phenyl)propanoic acid
CID 11662328
3-(3-Methyl-4-{5-[4-(propan-2-yloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl}phenyl)propanoic acid
CID 24825338
(1S,2S)-2-(3-methyl-4-{5-[4-(propan-2-yloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl}phenyl)cyclopropane-1-carboxylic acid
CID 24825340
(1S,2S)-2-(4-{5-[3-cyano-4-(propan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl}-3-methylphenyl)cyclopropane-1-carboxylic acid
CID 24825341
(1S,2R)-2-(4-{5-[3-cyano-4-(propan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl}-3-methylphenyl)cyclopropane-1-carboxylic acid
CID 24825342
trans-(1R,2R)-2-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]cyclopropane-1-carboxylic acid
CID 44439850
4-[3-(5-{3-Cyano-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-2-ethylphenyl]butanoic acid
CID 49848139
3-(4-(5-(4-Isopropoxy-3-methylphenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 11646599
3-(4-(5-(3-Cyano-4-(2,2,2-trifluoroethoxy)phenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 16038017
3-(4-(5-(4-Ethoxy-3-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 44412867

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3-[4-[5-[3-(4-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate;hydrochloride?
The IUPAC name of ethyl (2S)-2-amino-3-[4-[5-[3-(4-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate;hydrochloride (CID 162659817) is ethyl (2S)-2-amino-3-[4-[5-[3-(4-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate;hydrochloride.
What is the SMILES notation for ethyl (2S)-2-amino-3-[4-[5-[3-(4-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate;hydrochloride?
The canonical SMILES for ethyl (2S)-2-amino-3-[4-[5-[3-(4-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate;hydrochloride is CCOC(=O)[C@@H](N)Cc1ccc(-c2noc(-c3ccc(OC)c(-c4ccc(O)cc4)c3)n2)cc1.Cl.
What is the InChIKey of ethyl (2S)-2-amino-3-[4-[5-[3-(4-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate;hydrochloride?
The InChIKey is FDHCEYZPGFGLIZ-FTBISJDPSA-N. The full InChI is InChI=1S/C26H25N3O5.ClH/c1-3-33-26(31)22(27)14-16-4-6-18(7-5-16)24-28-25(34-29-24)19-10-13-23(32-2)21(15-19)17-8-11-20(30)12-9-17;/h4-13,15,22,30H,3,14,27H2,1-2H3;1H/t22-;/m0./s1.
What are the key properties of ethyl (2S)-2-amino-3-[4-[5-[3-(4-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate;hydrochloride?
ethyl (2S)-2-amino-3-[4-[5-[3-(4-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate;hydrochloride has a molecular weight of 495.96 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-3-[4-[5-[3-(4-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoate;hydrochloride is sourced from PubChem (CID 162659817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).