4-[4-(2-amino-2-oxoethoxy)phenyl]-3-methyl-4-oxobutanoic acid

C13H15NO5 — CID 21249128

IUPAC4-[4-(2-amino-2-oxoethoxy)phenyl]-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C13H15NO5/c1-8(6-12(16)17)13(18)9-2-4-10(5-3-9)19-7-11(14)15/h2-5,8H,6-7H2,1H3,(H2,14,15)(H,16,17)
InChIKeyZIMMTNLYQDHTDP-UHFFFAOYSA-N
MW265.26 g/mol
LogP0.84
Rot. Bonds7

About 4-[4-(2-amino-2-oxoethoxy)phenyl]-3-methyl-4-oxobutanoic acid

4-[4-(2-amino-2-oxoethoxy)phenyl]-3-methyl-4-oxobutanoic acid (PubChem CID 21249128) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 4-[4-(2-amino-2-oxoethoxy)phenyl]-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(2-amino-2-oxoethoxy)phenyl]-3-methyl-4-oxobutanoic acid
PubChem CID21249128
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name4-[4-(2-amino-2-oxoethoxy)phenyl]-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C13H15NO5/c1-8(6-12(16)17)13(18)9-2-4-10(5-3-9)19-7-11(14)15/h2-5,8H,6-7H2,1H3,(H2,14,15)(H,16,17)
InChIKeyZIMMTNLYQDHTDP-UHFFFAOYSA-N
XLogP0.84
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-oxo-4-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]butanoic acid
CID 44513638
[(2S)-1-oxo-1-phenylpropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 42040137
2-[4-(2-aminopropanoyl)phenoxy]acetic acid;hydrochloride
CID 67570371
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528
4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid
CID 2874620
(2S)-2-[[2-(4-carbamoylphenoxy)acetyl]amino]propanoic acid
CID 119943040
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8850321
3-methyl-4-[4-[(4-methyl-6-oxo-1H-pyridin-2-yl)methoxy]phenyl]-4-oxobutanoic acid
CID 70392813
4-(2-amino-2-oxoethoxy)-N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 104981373
2-[4-(propan-2-ylamino)phenoxy]acetamide
CID 43711183
2-[4-(2-hydroxypropyl)phenoxy]acetamide
CID 115495800

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-amino-2-oxoethoxy)phenyl]-3-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[4-(2-amino-2-oxoethoxy)phenyl]-3-methyl-4-oxobutanoic acid (CID 21249128) is 4-[4-(2-amino-2-oxoethoxy)phenyl]-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(2-amino-2-oxoethoxy)phenyl]-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(2-amino-2-oxoethoxy)phenyl]-3-methyl-4-oxobutanoic acid is CC(CC(=O)O)C(=O)c1ccc(OCC(N)=O)cc1.
What is the InChIKey of 4-[4-(2-amino-2-oxoethoxy)phenyl]-3-methyl-4-oxobutanoic acid?
The InChIKey is ZIMMTNLYQDHTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-8(6-12(16)17)13(18)9-2-4-10(5-3-9)19-7-11(14)15/h2-5,8H,6-7H2,1H3,(H2,14,15)(H,16,17).
What are the key properties of 4-[4-(2-amino-2-oxoethoxy)phenyl]-3-methyl-4-oxobutanoic acid?
4-[4-(2-amino-2-oxoethoxy)phenyl]-3-methyl-4-oxobutanoic acid has a molecular weight of 265.26 g/mol, XLogP of 0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-amino-2-oxoethoxy)phenyl]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 21249128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).