2-methyl-4-(methylamino)-4-oxo-2-phenoxybutanoic acid

C12H15NO4 — CID 68880264

IUPAC2-methyl-4-(methylamino)-4-oxo-2-phenoxybutanoic acid
SMILESCNC(=O)CC(C)(Oc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO4/c1-12(11(15)16,8-10(14)13-2)17-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyRBAGSSDHVYMIES-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.04
Rot. Bonds5

About 2-methyl-4-(methylamino)-4-oxo-2-phenoxybutanoic acid

2-methyl-4-(methylamino)-4-oxo-2-phenoxybutanoic acid (PubChem CID 68880264) has the molecular formula C12H15NO4 and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-methyl-4-(methylamino)-4-oxo-2-phenoxybutanoic acid.

Molecular Properties

Compound Name2-methyl-4-(methylamino)-4-oxo-2-phenoxybutanoic acid
PubChem CID68880264
Molecular FormulaC12H15NO4
Molecular Weight237.26 g/mol
Exact Mass237.10
IUPAC Name2-methyl-4-(methylamino)-4-oxo-2-phenoxybutanoic acid
SMILESCNC(=O)CC(C)(Oc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO4/c1-12(11(15)16,8-10(14)13-2)17-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyRBAGSSDHVYMIES-UHFFFAOYSA-N
XLogP1.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(carbamoylamino)-2-methyl-2-phenoxypropanoic acid
CID 69398776
2-methyl-2-phenoxy-3-(trifluoromethoxy)propanoic acid
CID 69123434
2,4-dimethyl-2-phenoxyheptanoic acid
CID 174503954
2-(4-hydroxyphenoxy)-2-methyl-3-phenylpropanoic acid
CID 22261112
3-(4-ethylphenyl)-2-methyl-2-(4-phenoxyphenoxy)propanoic acid
CID 10714560
3-chloro-2-methyl-2-phenoxy-N-phenylpropanamide
CID 70262105
3-(4-chlorophenyl)-2-methyl-2-(4-phenoxyphenoxy)propanoic acid
CID 10619958
2,2-diphenoxybutanoic acid
CID 159827255
2-(1-carboxyethylamino)-2-phenoxypropanoic acid
CID 69471950
4-[2-[4-(2-phenoxypropan-2-yl)phenoxy]propan-2-yl]benzoic acid
CID 142080279
N-methyl-2-(4-phenoxyphenyl)acetamide
CID 20806825
2,2-dibromo-2-phenoxyacetic acid
CID 154192322

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(methylamino)-4-oxo-2-phenoxybutanoic acid?
The IUPAC name of 2-methyl-4-(methylamino)-4-oxo-2-phenoxybutanoic acid (CID 68880264) is 2-methyl-4-(methylamino)-4-oxo-2-phenoxybutanoic acid.
What is the SMILES notation for 2-methyl-4-(methylamino)-4-oxo-2-phenoxybutanoic acid?
The canonical SMILES for 2-methyl-4-(methylamino)-4-oxo-2-phenoxybutanoic acid is CNC(=O)CC(C)(Oc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-4-(methylamino)-4-oxo-2-phenoxybutanoic acid?
The InChIKey is RBAGSSDHVYMIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-12(11(15)16,8-10(14)13-2)17-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-methyl-4-(methylamino)-4-oxo-2-phenoxybutanoic acid?
2-methyl-4-(methylamino)-4-oxo-2-phenoxybutanoic acid has a molecular weight of 237.26 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(methylamino)-4-oxo-2-phenoxybutanoic acid is sourced from PubChem (CID 68880264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).