chempirical

N-Acetyl-3-chloro-L-alanine methyl ester

C6H10ClNO3CAS 18635-38-6179.60 g/mol

Open in Covalent MOL file
OOClNHO
Alkyl halideEster

Properties

Molecular formula
C6H10ClNO3
Molar mass
179.60 g/mol
Exact mass
179.0349 Da
logP
0.74Crippen estimate
Polar surface area
58.9 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
18635-38-6
SMILES
COC(=O)[C@H](CCl)N=C(C)O
InChIKey
IGKDMFMKAAPDDN-YFKPBYRVSA-N
InChI
InChI=1S/C6H10ClNO3/c1-4(9)8-5(3-7)6(10)11-2/h5H,3H2,1-2H3,(H,8,9)/t5-/m0/s1

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Names and synonyms

4 names
  • L-Alanine, N-acetyl-3-chloro-, methyl ester
  • Alanine, N-acetyl-3-chloro-, methyl ester, L-
  • NSC 146379
  • (R)-Methyl 2-acetamido-3-chloropropanoate

Work with N-Acetyl-3-chloro-L-alanine 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

Methyl pyroglutamate4931-66-248 % similar Methyl 5-oxopyrrolidine-2-carboxylate54571-66-348 % similar Methyl 2,3-dichloropropanoate3674-09-746 % similar Diethyl acetamidomalonate1068-90-244 % similar 2-(Acetylamino)butanoic acid7211-57-644 % similar N-Acetyl-dl-serine97-14-343 % similar 3-Chloro-D-alanine methyl ester,hydrochloride112346-82-441 % similar N,N′-Diacetyl-L-cystine5545-17-541 % similar

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

Elsewhere

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