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

C18H18ClN3O4 — CID 142534262

IUPAC(2S)-2-amino-3-[4-[5-(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.Cl
InChIInChI=1S/C18H17N3O4.ClH/c1-24-14-8-6-13(7-9-14)17-20-16(21-25-17)12-4-2-11(3-5-12)10-15(19)18(22)23;/h2-9,15H,10,19H2,1H3,(H,22,23);1H/t15-;/m0./s1
InChIKeyNEDWEVORNQQVAP-RSAXXLAASA-N
MW375.81 g/mol
LogP2.79
Rot. Bonds6

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

(2S)-2-amino-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride (PubChem CID 142534262) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
PubChem CID142534262
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Name(2S)-2-amino-3-[4-[5-(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.Cl
InChIInChI=1S/C18H17N3O4.ClH/c1-24-14-8-6-13(7-9-14)17-20-16(21-25-17)12-4-2-11(3-5-12)10-15(19)18(22)23;/h2-9,15H,10,19H2,1H3,(H,22,23);1H/t15-;/m0./s1
InChIKeyNEDWEVORNQQVAP-RSAXXLAASA-N
XLogP2.79
TPSA111.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 52.79
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-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride (CID 142534262) is (2S)-2-amino-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-[4-[5-(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.Cl.
What is the InChIKey of (2S)-2-amino-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride?
The InChIKey is NEDWEVORNQQVAP-RSAXXLAASA-N. The full InChI is InChI=1S/C18H17N3O4.ClH/c1-24-14-8-6-13(7-9-14)17-20-16(21-25-17)12-4-2-11(3-5-12)10-15(19)18(22)23;/h2-9,15H,10,19H2,1H3,(H,22,23);1H/t15-;/m0./s1.
What are the key properties of (2S)-2-amino-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride?
(2S)-2-amino-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride has a molecular weight of 375.81 g/mol, XLogP of 2.79, 6 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-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 142534262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).