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

C24H22ClN3O5 — CID 162672296

IUPAC(2S)-2-amino-3-[4-[5-[3-(3-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
SMILESCOc1ccc(-c2nc(-c3ccc(C[C@H](N)C(=O)O)cc3)no2)cc1-c1cccc(O)c1.Cl
InChIInChI=1S/C24H21N3O5.ClH/c1-31-21-10-9-17(13-19(21)16-3-2-4-18(28)12-16)23-26-22(27-32-23)15-7-5-14(6-8-15)11-20(25)24(29)30;/h2-10,12-13,20,28H,11,25H2,1H3,(H,29,30);1H/t20-;/m0./s1
InChIKeyBNBAKKFJLAOVAI-BDQAORGHSA-N
MW467.91 g/mol
LogP4.16
Rot. Bonds7

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

(2S)-2-amino-3-[4-[5-[3-(3-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride (PubChem CID 162672296) has the molecular formula C24H22ClN3O5 and a molecular weight of 467.91 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[5-[3-(3-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[5-[3-(3-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
PubChem CID162672296
Molecular FormulaC24H22ClN3O5
Molecular Weight467.91 g/mol
Exact Mass467.12
IUPAC Name(2S)-2-amino-3-[4-[5-[3-(3-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
SMILESCOc1ccc(-c2nc(-c3ccc(C[C@H](N)C(=O)O)cc3)no2)cc1-c1cccc(O)c1.Cl
InChIInChI=1S/C24H21N3O5.ClH/c1-31-21-10-9-17(13-19(21)16-3-2-4-18(28)12-16)23-26-22(27-32-23)15-7-5-14(6-8-15)11-20(25)24(29)30;/h2-10,12-13,20,28H,11,25H2,1H3,(H,29,30);1H/t20-;/m0./s1
InChIKeyBNBAKKFJLAOVAI-BDQAORGHSA-N
XLogP4.16
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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
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
3-(4-(5-(4-Isopropoxy-3-methylphenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 11646599
3-(4-(5-(4-Ethoxy-3-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 44412867
3-[4-[5-[4-[(2S)-butan-2-yl]oxy-3-cyanophenyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid
CID 44412936
2-[5-[5-(3-Cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
CID 44129373
(2S)-2-amino-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
CID 142534262
(2S)-2-amino-3-[4-[5-[4-methoxy-3-(4-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
CID 162659669

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[5-[3-(3-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-[4-[5-[3-(3-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride (CID 162672296) is (2S)-2-amino-3-[4-[5-[3-(3-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-[4-[5-[3-(3-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-[4-[5-[3-(3-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride is COc1ccc(-c2nc(-c3ccc(C[C@H](N)C(=O)O)cc3)no2)cc1-c1cccc(O)c1.Cl.
What is the InChIKey of (2S)-2-amino-3-[4-[5-[3-(3-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride?
The InChIKey is BNBAKKFJLAOVAI-BDQAORGHSA-N. The full InChI is InChI=1S/C24H21N3O5.ClH/c1-31-21-10-9-17(13-19(21)16-3-2-4-18(28)12-16)23-26-22(27-32-23)15-7-5-14(6-8-15)11-20(25)24(29)30;/h2-10,12-13,20,28H,11,25H2,1H3,(H,29,30);1H/t20-;/m0./s1.
What are the key properties of (2S)-2-amino-3-[4-[5-[3-(3-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride?
(2S)-2-amino-3-[4-[5-[3-(3-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride has a molecular weight of 467.91 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[5-[3-(3-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 162672296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).