(S)-Ethyl 2-amino-4-phenylbutanoate hydrochloride

C₁₂H₁₈ClNO₂CAS 90891-21-7243.73 g/mol

Open in Covalent MOL file

Ester Primary amine

Properties

Molecular formula: C₁₂H₁₈ClNO₂
Molar mass: 243.73 g/mol
Exact mass: 243.1026 Da
logP: 1.93Crippen estimate
Polar surface area: 52.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 5
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

90891-21-7

SMILES

CCOC(=O)[C@H](CCC1=CC=CC=C1)N.Cl

InChIKey

PTFKZMFFSIYCOV-MERQFXBCSA-N

InChI

InChI=1S/C12H17NO2.ClH/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10;/h3-7,11H,2,8-9,13H2,1H3;1H/t11-;/m0./s1

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Names and synonyms

1 names

L-Homophenylalanine ethyl ester hydrochloride

Work with (S)-Ethyl 2-amino-4-phenylbutanoate 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

Phenylalanine ethyl ester hydrochloride3182-93-278 % similar H-D-Phe-oet hcl63060-94-678 % similar 1,3-Diethyl 2-(2-phenylethyl)propanedioate6628-68-865 % similar L-Norvaline, ethyl ester, hydrochloride (1:1)40918-51-263 % similar Ethyl (S)-2-hydroxy-4-phenylbutyrate125639-64-760 % similar Ethyl D-phenylglycinate hydrochloride17609-48-260 % similar Ethyl 2,4-diphenylbutanoate53608-81-460 % similar Ethyl (R)-2-hydroxy-4-phenylbutyrate90315-82-560 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

L-Valine benzyl ester hydrochloride2462-34-2 Benzoylcholine chloride2964-09-2 (1S)-4,5-Dimethoxy-1-[(methylamino)methyl]benzocyclobutane hydrochloride866783-13-3

Elsewhere

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