chempirical

N-(3-Methoxy-3-oxopropyl)-N-phenyl-β-alanine methyl ester

C14H19NO4CAS 53733-94-1265.31 g/mol

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EsterTertiary amine

Properties

Molecular formula
C14H19NO4
Molar mass
265.31 g/mol
Exact mass
265.1314 Da
Melting point
52–54 °C
logP
1.62Crippen estimate
Polar surface area
55.8 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
7

Identifiers

CAS number
53733-94-1
SMILES
COC(=O)CCN(CCC(=O)OC)c1ccccc1
InChIKey
NQMXUYSFHRWLLV-UHFFFAOYSA-N
InChI
InChI=1S/C14H19NO4/c1-18-13(16)8-10-15(11-9-14(17)19-2)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3

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Names and synonyms

5 names
  • β-Alanine, N-(3-methoxy-3-oxopropyl)-N-phenyl-, methyl ester
  • Propionic acid, 3,3′-(phenylimino)di-, dimethyl ester
  • N,N-Bis[2-(methoxycarbonyl)ethyl]aniline
  • N,N-Di(β-methoxycarbonylethyl)aniline
  • N,N-Bis(2-methoxycarboxyethyl)aniline

Work with N-(3-Methoxy-3-oxopropyl)-N-phenyl-β-alanine methyl ester

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

N-Ethyl-N-phenyl-β-alanine methyl ester21608-06-082 % similar Methyl 3-phenylpropionate103-25-359 % similar N-[3-(Acetylamino)phenyl]-N-(3-methoxy-3-oxopropyl)-β-alanine methyl ester61038-96-858 % similar Methyl phenylacetate101-41-751 % similar Methyl 2-phenoxyacetate2065-23-849 % similar Methyl 2-(phenylthio)acetate17277-58-647 % similar Methyl 3-morpholinopropionate33611-43-747 % similar Dimethyl succinate106-65-047 % similar

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

Same formula

(S)-N-Boc-3-amino-3-phenylpropanoic acid103365-47-5 Boc-L-phenylalanine13734-34-4 β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenepropanoic acid14676-01-8 N-Carbobenzoxy-dl-norleucine15027-13-1 N-tert-Butoxycarbonyl-D-phenylalanine18942-49-9 Diacetyl-N-phenyldiethanolamine19249-34-4 N-(Benzyloxycarbonyl)-6-aminohexanoic acid1947-00-8 Benzyloxycarbonyl-L-leucine2018-66-8

Elsewhere

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