2-[[2-(3,5-dimethylphenoxy)-2-methylpropanoyl]amino]propanoic acid

C15H21NO4 — CID 82043605

IUPAC2-[[2-(3,5-dimethylphenoxy)-2-methylpropanoyl]amino]propanoic acid
SMILESCc1cc(C)cc(OC(C)(C)C(=O)NC(C)C(=O)O)c1
InChIInChI=1S/C15H21NO4/c1-9-6-10(2)8-12(7-9)20-15(4,5)14(19)16-11(3)13(17)18/h6-8,11H,1-5H3,(H,16,19)(H,17,18)
InChIKeyYOOOJWWHUDIPLC-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.05
Rot. Bonds5

About 2-[[2-(3,5-dimethylphenoxy)-2-methylpropanoyl]amino]propanoic acid

2-[[2-(3,5-dimethylphenoxy)-2-methylpropanoyl]amino]propanoic acid (PubChem CID 82043605) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[[2-(3,5-dimethylphenoxy)-2-methylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(3,5-dimethylphenoxy)-2-methylpropanoyl]amino]propanoic acid
PubChem CID82043605
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[[2-(3,5-dimethylphenoxy)-2-methylpropanoyl]amino]propanoic acid
SMILESCc1cc(C)cc(OC(C)(C)C(=O)NC(C)C(=O)O)c1
InChIInChI=1S/C15H21NO4/c1-9-6-10(2)8-12(7-9)20-15(4,5)14(19)16-11(3)13(17)18/h6-8,11H,1-5H3,(H,16,19)(H,17,18)
InChIKeyYOOOJWWHUDIPLC-UHFFFAOYSA-N
XLogP2.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-dimethylphenoxy)-2-methylpropanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-(3,5-dimethylphenoxy)-2-methylpropanoyl]amino]propanoic acid (CID 82043605) is 2-[[2-(3,5-dimethylphenoxy)-2-methylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-(3,5-dimethylphenoxy)-2-methylpropanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-(3,5-dimethylphenoxy)-2-methylpropanoyl]amino]propanoic acid is Cc1cc(C)cc(OC(C)(C)C(=O)NC(C)C(=O)O)c1.
What is the InChIKey of 2-[[2-(3,5-dimethylphenoxy)-2-methylpropanoyl]amino]propanoic acid?
The InChIKey is YOOOJWWHUDIPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-9-6-10(2)8-12(7-9)20-15(4,5)14(19)16-11(3)13(17)18/h6-8,11H,1-5H3,(H,16,19)(H,17,18).
What are the key properties of 2-[[2-(3,5-dimethylphenoxy)-2-methylpropanoyl]amino]propanoic acid?
2-[[2-(3,5-dimethylphenoxy)-2-methylpropanoyl]amino]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-dimethylphenoxy)-2-methylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 82043605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).