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

C19H20ClN3O5 — CID 162672809

IUPAC(2S)-2-amino-3-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
SMILESCOc1ccc(-c2nc(-c3ccc(C[C@H](N)C(=O)O)cc3)no2)cc1OC.Cl
InChIInChI=1S/C19H19N3O5.ClH/c1-25-15-8-7-13(10-16(15)26-2)18-21-17(22-27-18)12-5-3-11(4-6-12)9-14(20)19(23)24;/h3-8,10,14H,9,20H2,1-2H3,(H,23,24);1H/t14-;/m0./s1
InChIKeyJJGFBQGCASYIBO-UQKRIMTDSA-N
MW405.84 g/mol
LogP2.80
Rot. Bonds7

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

(2S)-2-amino-3-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride (PubChem CID 162672809) has the molecular formula C19H20ClN3O5 and a molecular weight of 405.84 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
PubChem CID162672809
Molecular FormulaC19H20ClN3O5
Molecular Weight405.84 g/mol
Exact Mass405.11
IUPAC Name(2S)-2-amino-3-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
SMILESCOc1ccc(-c2nc(-c3ccc(C[C@H](N)C(=O)O)cc3)no2)cc1OC.Cl
InChIInChI=1S/C19H19N3O5.ClH/c1-25-15-8-7-13(10-16(15)26-2)18-21-17(22-27-18)12-5-3-11(4-6-12)9-14(20)19(23)24;/h3-8,10,14H,9,20H2,1-2H3,(H,23,24);1H/t14-;/m0./s1
InChIKeyJJGFBQGCASYIBO-UQKRIMTDSA-N
XLogP2.80
TPSA120.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride (CID 162672809) is (2S)-2-amino-3-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride is COc1ccc(-c2nc(-c3ccc(C[C@H](N)C(=O)O)cc3)no2)cc1OC.Cl.
What is the InChIKey of (2S)-2-amino-3-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride?
The InChIKey is JJGFBQGCASYIBO-UQKRIMTDSA-N. The full InChI is InChI=1S/C19H19N3O5.ClH/c1-25-15-8-7-13(10-16(15)26-2)18-21-17(22-27-18)12-5-3-11(4-6-12)9-14(20)19(23)24;/h3-8,10,14H,9,20H2,1-2H3,(H,23,24);1H/t14-;/m0./s1.
What are the key properties of (2S)-2-amino-3-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride?
(2S)-2-amino-3-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride has a molecular weight of 405.84 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 162672809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).