β-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-, calcium salt, compd. with 2,2-dichloro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide (2:1:4)

CAS Registry Number®

31342-36-6

CAS Name

β-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-, calcium salt, compd. with 2,2-dichloro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide (2:1:4)

Molecular Formula

C11H12Cl2N2O5.1/2C9H17NO5.1/4Ca

Cite this Page

β-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-, calcium salt, compd. with 2,2-dichloro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide (2:1:4).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=31342-36-6 (retrieved 2024-12-23) (CAS RN: 31342-36-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C11H12Cl2N2O5.C9H17NO5.Ca/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20;1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h1-4,8-10,16-17H,5H2,(H,14,18);7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/t8-,9-;7-;/m10./s1

InChIKey

InChIKey=ORRMTIGXOFNYRE-FCEKTHIZSA-N

SMILES

[C@@H](C(CO)(C)C)(C(NCCC(O)=O)=O)O.[Ca].[C@@H]([C@H](NC(C(Cl)Cl)=O)CO)(O)C1=CC=C(N(=O)=O)C=C1

Canonical SMILES

[Ca].O=C(O)CCNC(=O)C(O)C(C)(C)CO.O=C(NC(CO)C(O)C1=CC=C(C=C1)N(=O)=O)C(Cl)Cl

Other Names for this Substance

  • β-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-, calcium salt, compd. with 2,2-dichloro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide (2:1:4)
  • Pantothenic acid, calcium salt (2:1), D-, compd. with D-threo-(-)-2,2-dichloro-N-[β-hydroxy-α-(hydroxymethyl)-p-nitrophenethyl]acetamide (1:4)
  • β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt (2:1), (R)-, compd. with [R-(R*,R*)]-2,2-dichloro-N-[2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide (1:4)
  • Acetamide, 2,2-dichloro-N-[β-hydroxy-α-(hydroxymethyl)-p-nitrophenethyl]-, D-threo-(-)-, compd. with calcium D-pantothenate (4:1)
  • Acetamide, 2,2-dichloro-N-[2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]-, compd. with N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-β-alanine calcium salt (4:2:1)

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Deleted or Replaced CAS Registry Numbers

5874-96-4

CAS INSIGHTSTM
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