Benzeneacetic acid, α-amino-2-chloro-, methyl ester, (αS)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)

C₁₃H₁₆ClNO₈CAS 141109-15-1349.72 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Carboxylic acid Ester Primary amine

Properties

Molecular formula: C₁₃H₁₆ClNO₈
Molar mass: 349.72 g/mol
Exact mass: 349.0564 Da
logP: -0.61Crippen estimate
Polar surface area: 167.4 Å²
H-bond donors / acceptors: 5 / 7
Rotatable bonds: 5
Stereocentres: S, R, Rin SMILES atom order

Identifiers

CAS number

141109-15-1

SMILES

COC(=O)[C@@H](N)c1ccccc1Cl.O=C(O)[C@H](O)[C@@H](O)C(=O)O

InChIKey

FVKGOSHITUHKGR-YIDNRZKSSA-N

InChI

InChI=1S/C9H10ClNO2.C4H6O6/c1-13-9(12)8(11)6-4-2-3-5-7(6)10;5-1(3(7)8)2(6)4(9)10/h2-5,8H,11H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t8-;1-,2-/m01/s1

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Names and synonyms

1 names

Benzeneacetic acid, α-amino-2-chloro-, methyl ester, (+)-, [R-(R*,R*)]-2,3-dihydroxybutanedioate (1:1)

Work with Benzeneacetic acid, α-amino-2-chloro-, methyl ester, (αS)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)

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

Methyl (αS)-α-amino-2-chlorobenzeneacetate141109-14-076 % similar Methyl (αR)-α-amino-2-chlorobenzeneacetate141109-16-276 % similar (αS)-α-Amino-2-chlorobenzeneacetic acid141315-50-661 % similar Methyl α-bromo-2-chlorobenzeneacetate85259-19-451 % similar 2-Chloromandelic acid10421-85-949 % similar (-)-2-Chloromandelic acid52950-18-249 % similar (S)-2-Chloromandelic acid52950-19-349 % similar α-Bromo-2-chlorobenzeneacetic acid141109-25-345 % similar

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

Elsewhere

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