3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid

C15H21NO4 — CID 64672867

IUPAC3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid
SMILESCc1ccc(OCC(=O)NC(C)(C)CC(=O)O)cc1C
InChIInChI=1S/C15H21NO4/c1-10-5-6-12(7-11(10)2)20-9-13(17)16-15(3,4)8-14(18)19/h5-7H,8-9H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyDDDOOBHYLHMKCO-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.05
Rot. Bonds6

About 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid

3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid (PubChem CID 64672867) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid
PubChem CID64672867
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid
SMILESCc1ccc(OCC(=O)NC(C)(C)CC(=O)O)cc1C
InChIInChI=1S/C15H21NO4/c1-10-5-6-12(7-11(10)2)20-9-13(17)16-15(3,4)8-14(18)19/h5-7H,8-9H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyDDDOOBHYLHMKCO-UHFFFAOYSA-N
XLogP2.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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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Related Compounds

3-methyl-3-[[2-(3-methylphenoxy)acetyl]amino]butanoic acid
CID 64672898
2-(3,4-dimethylphenoxy)-N-[8-[[2-(3,4-dimethylphenoxy)acetyl]amino]octyl]acetamide
CID 17233359
N'-(2-tert-butylsulfanylacetyl)-2-(3,4-dimethylphenoxy)acetohydrazide
CID 78771822
N-(1-amino-2-cyclopropylpropan-2-yl)-2-(3,4-dimethylphenoxy)acetamide;hydrochloride
CID 119573205
4-methyl-4-[[2-(4-methylphenoxy)acetyl]amino]pentanoic acid
CID 62041332
3-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 64672095
methyl N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]carbamate
CID 108572647
2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-methylacetamide
CID 17404287
3-methyl-3-[4-(4-methylphenoxy)butanoylamino]butanoic acid
CID 64671666
5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylpentanoic acid
CID 104682442
N-(2-methylbutan-2-yl)-2-(4-methylphenoxy)acetamide
CID 50944675
2-(3,4-dimethylphenoxy)-N-(3-methylbutyl)acetamide
CID 21368057

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid (CID 64672867) is 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid is Cc1ccc(OCC(=O)NC(C)(C)CC(=O)O)cc1C.
What is the InChIKey of 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is DDDOOBHYLHMKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10-5-6-12(7-11(10)2)20-9-13(17)16-15(3,4)8-14(18)19/h5-7H,8-9H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid?
3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 64672867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).