2-amino-3-[4-(4-ethylphenyl)phenyl]propanoic acid;3,4-dimethyl-1,2,4-triazole

C21H26N4O2 — CID 143236011

IUPAC2-amino-3-[4-(4-ethylphenyl)phenyl]propanoic acid;3,4-dimethyl-1,2,4-triazole
SMILESCCc1ccc(-c2ccc(CC(N)C(=O)O)cc2)cc1.Cc1nncn1C
InChIInChI=1S/C17H19NO2.C4H7N3/c1-2-12-3-7-14(8-4-12)15-9-5-13(6-10-15)11-16(18)17(19)20;1-4-6-5-3-7(4)2/h3-10,16H,2,11,18H2,1H3,(H,19,20);3H,1-2H3
InChIKeyDFIQFNWKDNDVAT-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.99
Rot. Bonds5

About 2-amino-3-[4-(4-ethylphenyl)phenyl]propanoic acid;3,4-dimethyl-1,2,4-triazole

2-amino-3-[4-(4-ethylphenyl)phenyl]propanoic acid;3,4-dimethyl-1,2,4-triazole (PubChem CID 143236011) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-amino-3-[4-(4-ethylphenyl)phenyl]propanoic acid;3,4-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name2-amino-3-[4-(4-ethylphenyl)phenyl]propanoic acid;3,4-dimethyl-1,2,4-triazole
PubChem CID143236011
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name2-amino-3-[4-(4-ethylphenyl)phenyl]propanoic acid;3,4-dimethyl-1,2,4-triazole
SMILESCCc1ccc(-c2ccc(CC(N)C(=O)O)cc2)cc1.Cc1nncn1C
InChIInChI=1S/C17H19NO2.C4H7N3/c1-2-12-3-7-14(8-4-12)15-9-5-13(6-10-15)11-16(18)17(19)20;1-4-6-5-3-7(4)2/h3-10,16H,2,11,18H2,1H3,(H,19,20);3H,1-2H3
InChIKeyDFIQFNWKDNDVAT-UHFFFAOYSA-N
XLogP2.99
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(4-ethylphenyl)phenyl]propanoic acid;3,4-dimethyl-1,2,4-triazole?
The IUPAC name of 2-amino-3-[4-(4-ethylphenyl)phenyl]propanoic acid;3,4-dimethyl-1,2,4-triazole (CID 143236011) is 2-amino-3-[4-(4-ethylphenyl)phenyl]propanoic acid;3,4-dimethyl-1,2,4-triazole.
What is the SMILES notation for 2-amino-3-[4-(4-ethylphenyl)phenyl]propanoic acid;3,4-dimethyl-1,2,4-triazole?
The canonical SMILES for 2-amino-3-[4-(4-ethylphenyl)phenyl]propanoic acid;3,4-dimethyl-1,2,4-triazole is CCc1ccc(-c2ccc(CC(N)C(=O)O)cc2)cc1.Cc1nncn1C.
What is the InChIKey of 2-amino-3-[4-(4-ethylphenyl)phenyl]propanoic acid;3,4-dimethyl-1,2,4-triazole?
The InChIKey is DFIQFNWKDNDVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2.C4H7N3/c1-2-12-3-7-14(8-4-12)15-9-5-13(6-10-15)11-16(18)17(19)20;1-4-6-5-3-7(4)2/h3-10,16H,2,11,18H2,1H3,(H,19,20);3H,1-2H3.
What are the key properties of 2-amino-3-[4-(4-ethylphenyl)phenyl]propanoic acid;3,4-dimethyl-1,2,4-triazole?
2-amino-3-[4-(4-ethylphenyl)phenyl]propanoic acid;3,4-dimethyl-1,2,4-triazole has a molecular weight of 366.47 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(4-ethylphenyl)phenyl]propanoic acid;3,4-dimethyl-1,2,4-triazole is sourced from PubChem (CID 143236011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).