chempirical

(S)-3-Amino-3-phenylpropanoic acid ethyl ester hydrochloride

C11H16ClNO2CAS 167834-24-4229.70 g/mol

Open in Covalent MOL file
OOH2NHCl
EsterPrimary amine

Properties

Molecular formula
C11H16ClNO2
Molar mass
229.70 g/mol
Exact mass
229.0870 Da
logP
2.06Crippen estimate
Polar surface area
52.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
167834-24-4
SMILES
CCOC(=O)C[C@H](N)c1ccccc1.Cl
InChIKey
ATSZQDTVNRNXKB-PPHPATTJSA-N
InChI
InChI=1S/C11H15NO2.ClH/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9;/h3-7,10H,2,8,12H2,1H3;1H/t10-;/m0./s1

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Names and synonyms

3 names
  • Benzenepropanoic acid, β-amino-, ethyl ester, hydrochloride (1:1), (βS)-
  • Benzenepropanoic acid, β-amino-, ethyl ester, hydrochloride, (S)-
  • Benzenepropanoic acid, β-amino-, ethyl ester, hydrochloride, (βS)-

Work with (S)-3-Amino-3-phenylpropanoic acid ethyl ester hydrochloride

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

Ethyl D-phenylglycinate hydrochloride17609-48-258 % similar (3R)-3-Amino-3-phenylpropanoic acid hydrochloride83649-48-355 % similar (trans-4-Aminocyclohexyl)acetic acid ethyl ester hydrochloride76308-26-450 % similar Ethyl phenylacetate101-97-349 % similar Glycine ethyl ester hydrochloride623-33-649 % similar (+)-3-Amino-3-phenylpropanoic acid13921-90-948 % similar Ethyl 3-phenylpropanoate2021-28-548 % similar (-)-3-Amino-3-phenylpropanoic acid40856-44-848 % similar

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

Same formula

2-(Chloromethyl)-4-(3-methoxypropoxy)-3-methylpyridine117977-20-5 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride2328-12-3 Phenylalanine ethyl ester hydrochloride3182-93-2

Elsewhere

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