Ethyl (S)-2-hydroxy-4-phenylbutyrate

C₁₂H₁₆O₃CAS 125639-64-7208.26 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₁₆O₃
Molar mass: 208.26 g/mol
Exact mass: 208.1099 Da
logP: 1.54Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 5
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

125639-64-7

SMILES

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

InChIKey

ZJYKSSGYDPNKQS-NSHDSACASA-N

InChI

InChI=1S/C12H16O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3/t11-/m0/s1

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Names and synonyms

1 names

Ethyl 2-hydroxy-4-phenylbutyrate, (2S)-

Work with Ethyl (S)-2-hydroxy-4-phenylbutyrate

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 (R)-2-hydroxy-4-phenylbutyrate90315-82-5100 % similar 1,3-Diethyl 2-(2-phenylethyl)propanedioate6628-68-870 % similar 1,3-Diethyl 2-(phenylmethyl)propanedioate607-81-859 % similar (-)-Ethyl mandelate10606-72-157 % similar (±)-Ethyl mandelate4358-88-757 % similar (±)-Ethyl mandelate774-40-357 % similar N-[1(S)-Ethoxycarbonyl-3-phenylpropyl]-L-alanine82717-96-255 % similar (R)-2-Hydroxy-4-phenylbutyric acid29678-81-754 % similar

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

Same formula

Phenoxyethyl isobutyrate103-60-6 4-(Pentyloxy)benzoic acid15872-41-0 2-[4-(1,1-Dimethylethyl)phenoxy]acetic acid1798-04-5 Amyl salicylate2050-08-0 Asarone2883-98-9 4-Butoxybenzeneacetic acid4547-57-3 Elemicin487-11-6 β-Asarone5273-86-9

Elsewhere

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