D-Aspartic acid dimethyl ester hydrochloride

C₆H₁₂ClNO₄CAS 69630-50-8197.61 g/mol

Open in Covalent MOL file

Ester Primary amine

Properties

Molecular formula: C₆H₁₂ClNO₄
Molar mass: 197.61 g/mol
Exact mass: 197.0455 Da
logP: -0.53Crippen estimate
Polar surface area: 78.6 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 3
Stereocentres: Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

69630-50-8

SMILES

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

InChIKey

PNLXWGDXZOYUKB-PGMHMLKASA-N

InChI

InChI=1S/C6H11NO4.ClH/c1-10-5(8)3-4(7)6(9)11-2;/h4H,3,7H2,1-2H3;1H/t4-;/m1./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

1,4-Dimethyl (2R)-2-aminobutanedioate hydrochloride

Work with D-Aspartic acid dimethyl 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.

Dimethyl aspartate hydrochloride32213-95-9Enantiomer

Similar compounds

H-Asp(OtBu)-OMe.HCl2673-19-072 % similar 1,5-Dimethyl 2-aminopentanedioate hydrochloride13515-99-671 % similar Dimethyl L-glutamate hydrochloride23150-65-471 % similar Dimethyl D-glutamate hydrochloride27025-25-871 % similar L-Aspartic acid β-methyl ester hydrochloride16856-13-666 % similar (S)-Methyl 2-aminobutanoate hydrochloride56545-22-364 % similar Methyl D-homoalaninate hcl85774-09-064 % similar Methyl L-asparaginate hydrochloride57461-34-462 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Dimethyl iminodiacetate hydrochloride39987-25-2 (S)-3-Aminohexanedioic acid hydrochloride61884-74-0

Elsewhere

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