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

C24H22ClN3O4 — CID 162665200

IUPAC(2S)-2-amino-3-[4-[5-(4-methoxy-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
SMILESCOc1ccc(-c2nc(-c3ccc(C[C@H](N)C(=O)O)cc3)no2)cc1-c1ccccc1.Cl
InChIInChI=1S/C24H21N3O4.ClH/c1-30-21-12-11-18(14-19(21)16-5-3-2-4-6-16)23-26-22(27-31-23)17-9-7-15(8-10-17)13-20(25)24(28)29;/h2-12,14,20H,13,25H2,1H3,(H,28,29);1H/t20-;/m0./s1
InChIKeyRFQWCNRTMMVNFS-BDQAORGHSA-N
MW451.91 g/mol
LogP4.46
Rot. Bonds7

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

(2S)-2-amino-3-[4-[5-(4-methoxy-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride (PubChem CID 162665200) has the molecular formula C24H22ClN3O4 and a molecular weight of 451.91 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[5-(4-methoxy-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[5-(4-methoxy-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
PubChem CID162665200
Molecular FormulaC24H22ClN3O4
Molecular Weight451.91 g/mol
Exact Mass451.13
IUPAC Name(2S)-2-amino-3-[4-[5-(4-methoxy-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
SMILESCOc1ccc(-c2nc(-c3ccc(C[C@H](N)C(=O)O)cc3)no2)cc1-c1ccccc1.Cl
InChIInChI=1S/C24H21N3O4.ClH/c1-30-21-12-11-18(14-19(21)16-5-3-2-4-6-16)23-26-22(27-31-23)17-9-7-15(8-10-17)13-20(25)24(28)29;/h2-12,14,20H,13,25H2,1H3,(H,28,29);1H/t20-;/m0./s1
InChIKeyRFQWCNRTMMVNFS-BDQAORGHSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[5-(4-methoxy-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-[4-[5-(4-methoxy-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride (CID 162665200) is (2S)-2-amino-3-[4-[5-(4-methoxy-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-[4-[5-(4-methoxy-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-[4-[5-(4-methoxy-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride is COc1ccc(-c2nc(-c3ccc(C[C@H](N)C(=O)O)cc3)no2)cc1-c1ccccc1.Cl.
What is the InChIKey of (2S)-2-amino-3-[4-[5-(4-methoxy-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride?
The InChIKey is RFQWCNRTMMVNFS-BDQAORGHSA-N. The full InChI is InChI=1S/C24H21N3O4.ClH/c1-30-21-12-11-18(14-19(21)16-5-3-2-4-6-16)23-26-22(27-31-23)17-9-7-15(8-10-17)13-20(25)24(28)29;/h2-12,14,20H,13,25H2,1H3,(H,28,29);1H/t20-;/m0./s1.
What are the key properties of (2S)-2-amino-3-[4-[5-(4-methoxy-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride?
(2S)-2-amino-3-[4-[5-(4-methoxy-3-phenylphenyl)-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-(4-methoxy-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 162665200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).