chempirical

N-Benzoyl-L-threonine methyl ester

C12H15NO4CAS 79893-89-3237.26 g/mol

Open in Covalent MOL file
OONHOOH
AlcoholAmideEster

Properties

Molecular formula
C12H15NO4
Molar mass
237.26 g/mol
Exact mass
237.1001 Da
logP
0.34Crippen estimate
Polar surface area
75.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
4
Stereocentres
R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
79893-89-3
SMILES
C[C@H]([C@@H](C(=O)OC)NC(=O)C1=CC=CC=C1)O
InChIKey
KHOWDUMYRBCHAC-SCZZXKLOSA-N
InChI
InChI=1S/C12H15NO4/c1-8(14)10(12(16)17-2)13-11(15)9-6-4-3-5-7-9/h3-8,10,14H,1-2H3,(H,13,15)/t8-,10+/m1/s1

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Names and synonyms

1 names
  • Bz-thr-ome

Work with N-Benzoyl-L-threonine 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

(2S,3R)-Methyl 2-(((benzyloxy)carbonyl)amino)-3-hydroxybutanoate57224-63-261 % similar Benzoyl-dl-valine2901-80-650 % similar Methyl N-(tert-butoxycarbonyl)-L-threoninate79479-07-550 % similar Methyl (R)-(-)-mandelate20698-91-345 % similar Methyl (2S)-2-hydroxy-2-phenylacetate21210-43-545 % similar (±)-Methyl mandelate4358-87-645 % similar Methyl (αS)-α-hydroxybenzenepropanoate13673-95-543 % similar Methyl (R)-2-hydroxy-3-phenylpropionate27000-00-643 % similar

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

Same formula

(3S)-1,2,3,4-Tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid103733-66-0 Boc-3-aminobenzoic acid111331-82-9 L-Glutamic acid alpha-benzyl ester13030-09-6 Z-Aib-oh15030-72-5 N-(2,4-Dimethoxyphenyl)-3-oxobutanamide16715-79-0 γ-Benzyl L-glutamate1676-73-9 Z-N-Me-ala-OH21691-41-8 5-(Phenylmethyl) hydrogen D-glutamate2578-33-8

Elsewhere

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