D-Allylglycine

C₅H₉NO₂CAS 54594-06-8115.13 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid Primary amine

Properties

Molecular formula: C₅H₉NO₂
Molar mass: 115.13 g/mol
Exact mass: 115.0633 Da
logP: -0.03Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 3
Stereocentres: Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

54594-06-8

SMILES

C=CC[C@H](C(=O)O)N

InChIKey

WNNNWFKQCKFSDK-SCSAIBSYSA-N

InChI

InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)/t4-/m1/s1

Weigh it out

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

Names and synonyms

1 names

(+)-Allylglycine

Work with D-Allylglycine

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.

s-Allylglycine16338-48-0Enantiomer Allylglycine7685-44-1Stereo not defined L-2-Allylglycine hydrochloride195316-72-4Salt, enantiomer D-2-Allylglycine hydrochloride108412-04-0Salt

Similar compounds

2-(2-Propen-1-yl)propanedioic acid2583-25-761 % similar S-Allylcysteine21593-77-161 % similar Alliin556-27-457 % similar D-Cystine349-46-255 % similar Cystine56-89-355 % similar Cystine923-32-055 % similar 2-Methyl-4-pentenoic acid1575-74-255 % similar DL-Serine302-84-152 % similar

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

Same formula

N-Methyldiacetamide1113-68-4 1-(3-Hydroxy-1-azetidinyl)ethanone118972-96-6 Methyl 3-amino-2-butenoate14205-39-1 Proline147-85-3 N-(Hydroxymethyl)-2-pyrrolidone15438-71-8 (5S)-5-(Hydroxymethyl)-2-pyrrolidinone17342-08-4 N-Methylacetoacetamide20306-75-6

Elsewhere

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