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

C25H24ClN3O5 — CID 162659669

IUPAC(2S)-2-amino-3-[4-[5-[4-methoxy-3-(4-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
SMILESCOc1ccc(-c2cc(-c3nc(-c4ccc(C[C@H](N)C(=O)O)cc4)no3)ccc2OC)cc1.Cl
InChIInChI=1S/C25H23N3O5.ClH/c1-31-19-10-7-16(8-11-19)20-14-18(9-12-22(20)32-2)24-27-23(28-33-24)17-5-3-15(4-6-17)13-21(26)25(29)30;/h3-12,14,21H,13,26H2,1-2H3,(H,29,30);1H/t21-;/m0./s1
InChIKeyKDFKNVWQMRXIBP-BOXHHOBZSA-N
MW481.94 g/mol
LogP4.46
Rot. Bonds8

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

(2S)-2-amino-3-[4-[5-[4-methoxy-3-(4-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride (PubChem CID 162659669) has the molecular formula C25H24ClN3O5 and a molecular weight of 481.94 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[5-[4-methoxy-3-(4-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[5-[4-methoxy-3-(4-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
PubChem CID162659669
Molecular FormulaC25H24ClN3O5
Molecular Weight481.94 g/mol
Exact Mass481.14
IUPAC Name(2S)-2-amino-3-[4-[5-[4-methoxy-3-(4-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
SMILESCOc1ccc(-c2cc(-c3nc(-c4ccc(C[C@H](N)C(=O)O)cc4)no3)ccc2OC)cc1.Cl
InChIInChI=1S/C25H23N3O5.ClH/c1-31-19-10-7-16(8-11-19)20-14-18(9-12-22(20)32-2)24-27-23(28-33-24)17-5-3-15(4-6-17)13-21(26)25(29)30;/h3-12,14,21H,13,26H2,1-2H3,(H,29,30);1H/t21-;/m0./s1
InChIKeyKDFKNVWQMRXIBP-BOXHHOBZSA-N
XLogP4.46
TPSA120.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 54.46
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-[4-methoxy-3-(4-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-[4-[5-[4-methoxy-3-(4-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride (CID 162659669) is (2S)-2-amino-3-[4-[5-[4-methoxy-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-[4-methoxy-3-(4-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-[4-[5-[4-methoxy-3-(4-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride is COc1ccc(-c2cc(-c3nc(-c4ccc(C[C@H](N)C(=O)O)cc4)no3)ccc2OC)cc1.Cl.
What is the InChIKey of (2S)-2-amino-3-[4-[5-[4-methoxy-3-(4-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride?
The InChIKey is KDFKNVWQMRXIBP-BOXHHOBZSA-N. The full InChI is InChI=1S/C25H23N3O5.ClH/c1-31-19-10-7-16(8-11-19)20-14-18(9-12-22(20)32-2)24-27-23(28-33-24)17-5-3-15(4-6-17)13-21(26)25(29)30;/h3-12,14,21H,13,26H2,1-2H3,(H,29,30);1H/t21-;/m0./s1.
What are the key properties of (2S)-2-amino-3-[4-[5-[4-methoxy-3-(4-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride?
(2S)-2-amino-3-[4-[5-[4-methoxy-3-(4-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride has a molecular weight of 481.94 g/mol, XLogP of 4.46, 8 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-[4-methoxy-3-(4-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 162659669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).