L-Aspartic acid β-methyl ester hydrochloride

C5H10ClNO4CAS 16856-13-6183.59 g/mol

Open in Covalent MOL file
OONH2OOHHCl
Carboxylic acidEsterPrimary amine

Properties

Molecular formula
C5H10ClNO4
Molar mass
183.59 g/mol
Exact mass
183.0298 Da
Melting point
190 °C
logP
-0.62Crippen estimate
Polar surface area
89.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
3
Stereocentres
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
16856-13-6
SMILES
COC(=O)C[C@H](N)C(=O)O.Cl
InChIKey
QRBMPUYOGOCYDJ-DFWYDOINSA-N
InChI
InChI=1S/C5H9NO4.ClH/c1-10-4(7)2-3(6)5(8)9;/h3H,2,6H2,1H3,(H,8,9);1H/t3-;/m0./s1

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Names and synonyms

5 names
  • L-Aspartic acid, 4-methyl ester, hydrochloride (1:1)
  • L-Aspartic acid, 4-methyl ester, hydrochloride
  • Aspartic acid, 4-methyl ester, hydrochloride, L-
  • β-Methyl L-aspartate hydrochloride
  • (S)-2-Amino-4-methoxy-4-oxobutanoic acid hydrochloride

Work with L-Aspartic acid β-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

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.

Aspartic acid beta-methyl ester2177-62-0Free base

Similar compounds

Dimethyl aspartate hydrochloride32213-95-966 % similar D-Aspartic acid dimethyl ester hydrochloride69630-50-866 % similar 5-Methyl hydrogen L-glutamate1499-55-464 % similar 4-tert-Butyl hydrogen L-aspartate3057-74-758 % similar (2R)-2-Amino-4-(tert-butoxy)-4-oxobutanoic acid64960-75-458 % similar (s)-2-Aminobutanoic acid hydrochloride5959-29-554 % similar (S)-(+)-2,3-Diaminopropionic acid hydrochloride1482-97-951 % similar DL-2,3-Diaminopropionic acid hydrochloride54897-59-551 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Glutamic acid hydrochloride138-15-8 O-Acetyl-L-serine hydrochloride66638-22-0

Elsewhere

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