3-amino-4-(2-ethyl-6-hydroxyphenyl)-4-oxobutanoic acid

C12H15NO4 — CID 174345844

IUPAC3-amino-4-(2-ethyl-6-hydroxyphenyl)-4-oxobutanoic acid
SMILESCCc1cccc(O)c1C(=O)C(N)CC(=O)O
InChIInChI=1S/C12H15NO4/c1-2-7-4-3-5-9(14)11(7)12(17)8(13)6-10(15)16/h3-5,8,14H,2,6,13H2,1H3,(H,15,16)
InChIKeySXOCRCWFFUPIKP-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.94
Rot. Bonds5

About 3-amino-4-(2-ethyl-6-hydroxyphenyl)-4-oxobutanoic acid

3-amino-4-(2-ethyl-6-hydroxyphenyl)-4-oxobutanoic acid (PubChem CID 174345844) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-amino-4-(2-ethyl-6-hydroxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(2-ethyl-6-hydroxyphenyl)-4-oxobutanoic acid
PubChem CID174345844
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-amino-4-(2-ethyl-6-hydroxyphenyl)-4-oxobutanoic acid
SMILESCCc1cccc(O)c1C(=O)C(N)CC(=O)O
InChIInChI=1S/C12H15NO4/c1-2-7-4-3-5-9(14)11(7)12(17)8(13)6-10(15)16/h3-5,8,14H,2,6,13H2,1H3,(H,15,16)
InChIKeySXOCRCWFFUPIKP-UHFFFAOYSA-N
XLogP0.94
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-(2-ethyl-6-hydroxyphenyl)-4-oxobutanamide
CID 175539195
2-[2-(2-bromopropanoyl)-3-hydroxyphenyl]acetic acid
CID 170837899
ethane;(2-ethyl-6-hydroxyphenyl)-(2-hydroxyphenyl)methanone
CID 164952151
acetic acid;(3S)-3-amino-4-oxo-4-[(2-phenylacetyl)amino]butanoic acid
CID 18653902
(3S)-3-amino-4-(2-hydroxyanilino)-4-oxobutanoic acid
CID 70293663
2,6-diethylbenzoic acid;molecular nitrogen
CID 70486014
carbamic acid;2,3-diethylphenol;methanamine
CID 174684713
2-amino-1-(3-ethyl-2-hydroxyphenyl)propan-1-one
CID 84664766
1-(2,6-diethylphenyl)ethanone
CID 14939611
2-(aminomethyl)-3-ethylphenol
CID 21467751
benzene;2-ethylphenol
CID 159726745
2-amino-3-(3-hydroxy-2-methylphenyl)propanoic acid
CID 55269104

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-ethyl-6-hydroxyphenyl)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(2-ethyl-6-hydroxyphenyl)-4-oxobutanoic acid (CID 174345844) is 3-amino-4-(2-ethyl-6-hydroxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(2-ethyl-6-hydroxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(2-ethyl-6-hydroxyphenyl)-4-oxobutanoic acid is CCc1cccc(O)c1C(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-(2-ethyl-6-hydroxyphenyl)-4-oxobutanoic acid?
The InChIKey is SXOCRCWFFUPIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-2-7-4-3-5-9(14)11(7)12(17)8(13)6-10(15)16/h3-5,8,14H,2,6,13H2,1H3,(H,15,16).
What are the key properties of 3-amino-4-(2-ethyl-6-hydroxyphenyl)-4-oxobutanoic acid?
3-amino-4-(2-ethyl-6-hydroxyphenyl)-4-oxobutanoic acid has a molecular weight of 237.25 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-ethyl-6-hydroxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 174345844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).