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

C24H22ClN3O4 — CID 164571329

IUPAC(2S)-2-amino-3-[4-[5-[3-(4-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
SMILESCOc1ccc(-c2cccc(-c3nc(-c4ccc(C[C@H](N)C(=O)O)cc4)no3)c2)cc1.Cl
InChIInChI=1S/C24H21N3O4.ClH/c1-30-20-11-9-16(10-12-20)18-3-2-4-19(14-18)23-26-22(27-31-23)17-7-5-15(6-8-17)13-21(25)24(28)29;/h2-12,14,21H,13,25H2,1H3,(H,28,29);1H/t21-;/m0./s1
InChIKeyBVAUKANSBRIXMB-BOXHHOBZSA-N
MW451.91 g/mol
LogP4.46
Rot. Bonds7

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

(2S)-2-amino-3-[4-[5-[3-(4-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride (PubChem CID 164571329) has the molecular formula C24H22ClN3O4 and a molecular weight of 451.91 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[5-[3-(4-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[5-[3-(4-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
PubChem CID164571329
Molecular FormulaC24H22ClN3O4
Molecular Weight451.91 g/mol
Exact Mass451.13
IUPAC Name(2S)-2-amino-3-[4-[5-[3-(4-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
SMILESCOc1ccc(-c2cccc(-c3nc(-c4ccc(C[C@H](N)C(=O)O)cc4)no3)c2)cc1.Cl
InChIInChI=1S/C24H21N3O4.ClH/c1-30-20-11-9-16(10-12-20)18-3-2-4-19(14-18)23-26-22(27-31-23)17-7-5-15(6-8-17)13-21(25)24(28)29;/h2-12,14,21H,13,25H2,1H3,(H,28,29);1H/t21-;/m0./s1
InChIKeyBVAUKANSBRIXMB-BOXHHOBZSA-N
XLogP4.46
TPSA111.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-3-[4-(3-methoxyphenyl)phenyl]propanoic acid
CID 12968475
2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642
(2S)-2-amino-3-[4-[5-[3-(4-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 155817514
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
(2S)-2-amino-3-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
CID 164571343
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 44621438
(2S)-2-amino-3-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid
CID 162650291
N-[(4-methoxyphenyl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 20973291
(2R)-3-[4-(3-acetylphenyl)phenyl]-2-aminopropanoic acid;hydrochloride
CID 71685854
3-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 8779241
(2S)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoic acid;hydrochloride
CID 70131876
2-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-phenylethanone
CID 83284781

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[5-[3-(4-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-[4-[5-[3-(4-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride (CID 164571329) is (2S)-2-amino-3-[4-[5-[3-(4-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-[4-[5-[3-(4-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-[4-[5-[3-(4-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride is COc1ccc(-c2cccc(-c3nc(-c4ccc(C[C@H](N)C(=O)O)cc4)no3)c2)cc1.Cl.
What is the InChIKey of (2S)-2-amino-3-[4-[5-[3-(4-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride?
The InChIKey is BVAUKANSBRIXMB-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H21N3O4.ClH/c1-30-20-11-9-16(10-12-20)18-3-2-4-19(14-18)23-26-22(27-31-23)17-7-5-15(6-8-17)13-21(25)24(28)29;/h2-12,14,21H,13,25H2,1H3,(H,28,29);1H/t21-;/m0./s1.
What are the key properties of (2S)-2-amino-3-[4-[5-[3-(4-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride?
(2S)-2-amino-3-[4-[5-[3-(4-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride has a molecular weight of 451.91 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[5-[3-(4-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 164571329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).