3-[butan-2-yl-[2-(4-methylphenoxy)ethyl]amino]-2-methylpropanoic acid

C17H27NO3 — CID 82329442

IUPAC3-[butan-2-yl-[2-(4-methylphenoxy)ethyl]amino]-2-methylpropanoic acid
SMILESCCC(C)N(CCOc1ccc(C)cc1)CC(C)C(=O)O
InChIInChI=1S/C17H27NO3/c1-5-15(4)18(12-14(3)17(19)20)10-11-21-16-8-6-13(2)7-9-16/h6-9,14-15H,5,10-12H2,1-4H3,(H,19,20)
InChIKeyUILJZFSENREXQF-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.20
Rot. Bonds9

About 3-[butan-2-yl-[2-(4-methylphenoxy)ethyl]amino]-2-methylpropanoic acid

3-[butan-2-yl-[2-(4-methylphenoxy)ethyl]amino]-2-methylpropanoic acid (PubChem CID 82329442) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-[butan-2-yl-[2-(4-methylphenoxy)ethyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[butan-2-yl-[2-(4-methylphenoxy)ethyl]amino]-2-methylpropanoic acid
PubChem CID82329442
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name3-[butan-2-yl-[2-(4-methylphenoxy)ethyl]amino]-2-methylpropanoic acid
SMILESCCC(C)N(CCOc1ccc(C)cc1)CC(C)C(=O)O
InChIInChI=1S/C17H27NO3/c1-5-15(4)18(12-14(3)17(19)20)10-11-21-16-8-6-13(2)7-9-16/h6-9,14-15H,5,10-12H2,1-4H3,(H,19,20)
InChIKeyUILJZFSENREXQF-UHFFFAOYSA-N
XLogP3.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-[3-(4-methylphenoxy)propanoyl]amino]-2-methylpropanoic acid
CID 62827385
N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]butanamide
CID 86916962
2-[butan-2-yl-[2-(4-methoxyphenoxy)ethyl]amino]acetic acid
CID 60833895
2-methyl-3-[[2-(4-methylphenoxy)acetyl]-propylamino]propanoic acid
CID 82325608
4-[2-(4-methylphenoxy)ethyl-propan-2-ylamino]butanoic acid
CID 60833789
3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoic acid
CID 55007792
N-butan-2-yl-N-ethyl-5-(4-methylphenoxy)pentan-1-amine iodide
CID 157424944
N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]pentanamide
CID 86909753
3-[2-(4-methylphenoxy)ethyl-propan-2-ylamino]propan-1-ol
CID 62022201
2-[2-(4-methylphenoxy)ethyl-propylamino]acetic acid
CID 61007102
2-methyl-3-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid
CID 122120264
[bis[2-(4-methylphenoxy)ethyl]amino]methanedithiolate;gold
CID 58131595

Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl-[2-(4-methylphenoxy)ethyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[butan-2-yl-[2-(4-methylphenoxy)ethyl]amino]-2-methylpropanoic acid (CID 82329442) is 3-[butan-2-yl-[2-(4-methylphenoxy)ethyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[butan-2-yl-[2-(4-methylphenoxy)ethyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[butan-2-yl-[2-(4-methylphenoxy)ethyl]amino]-2-methylpropanoic acid is CCC(C)N(CCOc1ccc(C)cc1)CC(C)C(=O)O.
What is the InChIKey of 3-[butan-2-yl-[2-(4-methylphenoxy)ethyl]amino]-2-methylpropanoic acid?
The InChIKey is UILJZFSENREXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-5-15(4)18(12-14(3)17(19)20)10-11-21-16-8-6-13(2)7-9-16/h6-9,14-15H,5,10-12H2,1-4H3,(H,19,20).
What are the key properties of 3-[butan-2-yl-[2-(4-methylphenoxy)ethyl]amino]-2-methylpropanoic acid?
3-[butan-2-yl-[2-(4-methylphenoxy)ethyl]amino]-2-methylpropanoic acid has a molecular weight of 293.41 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl-[2-(4-methylphenoxy)ethyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 82329442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).