3-Chloro-D-alanine methyl ester,hydrochloride

C₄H₉Cl₂NO₂CAS 112346-82-4174.02 g/mol

Open in Covalent MOL file

Alkyl halide Ester Primary amine

Properties

Molecular formula: C₄H₉Cl₂NO₂
Molar mass: 174.02 g/mol
Exact mass: 173.0010 Da
logP: 0.15Crippen estimate
Polar surface area: 52.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

112346-82-4

SMILES

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

InChIKey

POPBCSXDEXRDSX-AENDTGMFSA-N

InChI

InChI=1S/C4H8ClNO2.ClH/c1-8-4(7)3(6)2-5;/h3H,2,6H2,1H3;1H/t3-;/m1./s1

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Names and synonyms

1 names

3-Chloro-D-alanine methyl ester hydrochloride

Work with 3-Chloro-D-alanine methyl ester,hydrochloride

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 cysteinate hydrochloride18598-63-564 % similar Cystine dimethyl ester dihydrochloride32854-09-464 % similar Methyl 2-amino-3-hydroxypropionate hydrochloride5619-04-564 % similar Serine methyl ester hydrochloride5680-80-864 % similar Methyl D-serinate hydrochloride5874-57-764 % similar Dimethyl aspartate hydrochloride32213-95-962 % similar Leucine methyl ester hydrochloride7517-19-362 % similar Dimethyl L-glutamate hydrochloride23150-65-458 % similar

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

Elsewhere

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