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

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

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

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Tartaric acid87-69-4Free acid D-Tartaric acid147-71-7Free acid, enantiomer DL-Tartaric acid133-37-9Free acid, enantiomer 2,3-Dihydroxybutanedioic acid526-83-0Free acid, stereo not defined Methyl (alphaS)-alpha-amino-2-chlorobenzeneacetate141109-14-0Free base Methyl (2R)-2-amino-2-(2-chlorophenyl)acetate141109-16-2Free base, enantiomer Potassium bitartrate868-14-4Salt Sodium tartrate868-18-8Salt Potassium sodium tartrate304-59-6Salt Potassium tartrate921-53-9Salt N,N-Dimethylethanolamine bitartrate5988-51-2Salt (-)-Epinephrine (+)-bitartrate51-42-3Salt

Similar compounds

2-(2-Chlorophenyl)glycine141196-64-761 % similar (2S)-2-Amino-2-(2-chlorophenyl)acetic acid141315-50-661 % similar D-(+)-(2-Chlorophenyl)glycine86169-24-661 % similar 2-(2-Chlorophenyl)glycine88744-36-961 % 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

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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