β-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-, calcium salt, hydrate (2:1:1)

CAS Registry Number®

305808-23-5
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CAS Name

β-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-, calcium salt, hydrate (2:1:1)

Molecular Formula

C9H17NO5.1/2Ca.1/2H2O

Cite this Page

β-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-, calcium salt, hydrate (2:1:1).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=305808-23-5 (retrieved 2022-01-18) (CAS RN: 305808-23-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C9H17NO5.Ca.H2O/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);;1H2/t7-;;/m0../s1

InChIKey

InChIKey=SYQWOQFFWAJNPD-KLXURFKVSA-N

SMILES

[C@@H](C(CO)(C)C)(C(NCCC(O)=O)=O)O.[Ca].O

Canonical SMILES

[Ca].O=C(O)CCNC(=O)C(O)C(C)(C)CO.O

Other Names for this Substance

  • β-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-, calcium salt, hydrate (2:1:1)
  • β-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-, calcium salt (2:1), monohydrate