3-[tert-butyl-[2-(3,5-dimethylphenoxy)ethyl]amino]propanoic acid

C17H27NO3 — CID 60833997

IUPAC3-[tert-butyl-[2-(3,5-dimethylphenoxy)ethyl]amino]propanoic acid
SMILESCc1cc(C)cc(OCCN(CCC(=O)O)C(C)(C)C)c1
InChIInChI=1S/C17H27NO3/c1-13-10-14(2)12-15(11-13)21-9-8-18(17(3,4)5)7-6-16(19)20/h10-12H,6-9H2,1-5H3,(H,19,20)
InChIKeyYWXCHFHALBIGDL-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.26
Rot. Bonds7

About 3-[tert-butyl-[2-(3,5-dimethylphenoxy)ethyl]amino]propanoic acid

3-[tert-butyl-[2-(3,5-dimethylphenoxy)ethyl]amino]propanoic acid (PubChem CID 60833997) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-[tert-butyl-[2-(3,5-dimethylphenoxy)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[2-(3,5-dimethylphenoxy)ethyl]amino]propanoic acid
PubChem CID60833997
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name3-[tert-butyl-[2-(3,5-dimethylphenoxy)ethyl]amino]propanoic acid
SMILESCc1cc(C)cc(OCCN(CCC(=O)O)C(C)(C)C)c1
InChIInChI=1S/C17H27NO3/c1-13-10-14(2)12-15(11-13)21-9-8-18(17(3,4)5)7-6-16(19)20/h10-12H,6-9H2,1-5H3,(H,19,20)
InChIKeyYWXCHFHALBIGDL-UHFFFAOYSA-N
XLogP3.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[2-(3,5-dimethylphenoxy)ethyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[2-(3,5-dimethylphenoxy)ethyl]amino]propanoic acid (CID 60833997) is 3-[tert-butyl-[2-(3,5-dimethylphenoxy)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[2-(3,5-dimethylphenoxy)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[2-(3,5-dimethylphenoxy)ethyl]amino]propanoic acid is Cc1cc(C)cc(OCCN(CCC(=O)O)C(C)(C)C)c1.
What is the InChIKey of 3-[tert-butyl-[2-(3,5-dimethylphenoxy)ethyl]amino]propanoic acid?
The InChIKey is YWXCHFHALBIGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-13-10-14(2)12-15(11-13)21-9-8-18(17(3,4)5)7-6-16(19)20/h10-12H,6-9H2,1-5H3,(H,19,20).
What are the key properties of 3-[tert-butyl-[2-(3,5-dimethylphenoxy)ethyl]amino]propanoic acid?
3-[tert-butyl-[2-(3,5-dimethylphenoxy)ethyl]amino]propanoic acid has a molecular weight of 293.41 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[2-(3,5-dimethylphenoxy)ethyl]amino]propanoic acid is sourced from PubChem (CID 60833997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).