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

C24H22ClN3O5 — CID 162674784

IUPAC(2S)-2-amino-3-[4-[5-[3-(2-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-c1ccccc1O.Cl
InChIInChI=1S/C24H21N3O5.ClH/c1-31-21-11-10-16(13-18(21)17-4-2-3-5-20(17)28)23-26-22(27-32-23)15-8-6-14(7-9-15)12-19(25)24(29)30;/h2-11,13,19,28H,12,25H2,1H3,(H,29,30);1H/t19-;/m0./s1
InChIKeyYMRILSPWLNNOJL-FYZYNONXSA-N
MW467.91 g/mol
LogP4.16
Rot. Bonds7

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

(2S)-2-amino-3-[4-[5-[3-(2-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride (PubChem CID 162674784) 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-(2-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[5-[3-(2-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
PubChem CID162674784
Molecular FormulaC24H22ClN3O5
Molecular Weight467.91 g/mol
Exact Mass467.12
IUPAC Name(2S)-2-amino-3-[4-[5-[3-(2-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-c1ccccc1O.Cl
InChIInChI=1S/C24H21N3O5.ClH/c1-31-21-11-10-16(13-18(21)17-4-2-3-5-20(17)28)23-26-22(27-32-23)15-8-6-14(7-9-15)12-19(25)24(29)30;/h2-11,13,19,28H,12,25H2,1H3,(H,29,30);1H/t19-;/m0./s1
InChIKeyYMRILSPWLNNOJL-FYZYNONXSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[5-[3-(2-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-[4-[5-[3-(2-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride (CID 162674784) is (2S)-2-amino-3-[4-[5-[3-(2-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-(2-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-[4-[5-[3-(2-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-c1ccccc1O.Cl.
What is the InChIKey of (2S)-2-amino-3-[4-[5-[3-(2-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride?
The InChIKey is YMRILSPWLNNOJL-FYZYNONXSA-N. The full InChI is InChI=1S/C24H21N3O5.ClH/c1-31-21-11-10-16(13-18(21)17-4-2-3-5-20(17)28)23-26-22(27-32-23)15-8-6-14(7-9-15)12-19(25)24(29)30;/h2-11,13,19,28H,12,25H2,1H3,(H,29,30);1H/t19-;/m0./s1.
What are the key properties of (2S)-2-amino-3-[4-[5-[3-(2-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride?
(2S)-2-amino-3-[4-[5-[3-(2-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-(2-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 162674784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).