chempirical

Potassium N-(1-methoxycarbonyl-1-propen-2-yl)-α-amino-p-hydroxyphenylacetate

C13H14KNO5CAS 69416-61-1303.36 g/mol

Open in Covalent MOL file
OONHO−OOHK+
AlkeneCarboxylic acidEsterPhenolSecondary amine

Properties

Molecular formula
C13H14KNO5
Molar mass
303.36 g/mol
Exact mass
303.0509 Da
logP
0.80Crippen estimate
Polar surface area
95.9 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
5
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
69416-61-1
SMILES
COC(=O)C=C(C)N[C@@H](C([O-])=O)c1ccc(O)cc1.[K+]
InChIKey
RUDNTXNLNGLWFQ-UTONKHPSSA-N
InChI
InChI=1S/C13H15NO5.K/c1-8(7-11(16)19-2)14-12(13(17)18)9-3-5-10(15)6-4-9;/h3-7,12,14-15H,1-2H3,(H,17,18);/t12-;/m1./s1

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Names and synonyms

4 names
  • Benzeneacetic acid, 4-hydroxy-α-[(3-methoxy-1-methyl-3-oxo-1-propen-1-yl)amino]-, potassium salt (1:1), (αR)-
  • Benzeneacetic acid, 4-hydroxy-α-[(3-methoxy-1-methyl-3-oxo-1-propenyl)amino]-, monopotassium salt, (R)-
  • Benzeneacetic acid, 4-hydroxy-α-[(3-methoxy-1-methyl-3-oxo-1-propenyl)amino]-, monopotassium salt, (αR)-
  • Dane salt

Work with Potassium N-(1-methoxycarbonyl-1-propen-2-yl)-α-amino-p-hydroxyphenylacetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Potassium D-(1-ethoxycarbonylpropen-2-yl)-α-aminophenylacetate961-69-361 % similar 1,4-Cyclohexadiene-1-acetic acid, α-[(3-methoxy-1-methyl-3-oxo-1-propen-1-yl)amino]-, sodium salt (1:1), (αR)-26774-89-041 % similar Methyl P-coumarate3943-97-340 % similar Methyl (αR)-α-amino-4-hydroxybenzeneacetate37763-23-836 % similar Methyl (4-hydroxyphenyl)acetate14199-15-633 % similar Methyl (2R)-2-(4-hydroxyphenoxy)propanoate96562-58-233 % similar Methylparaben99-76-333 % similar Methyl L-tyrosinate1080-06-432 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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