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.

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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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