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Substance Name: Alanine, 3-(p-hydroxyphenyl)-N-(p-tolylsulfonyl)-, cyanomethyl ester, L-
RN: 64187-18-4
InChIKey: IRMUFNWOEHJWCP-KRWDZBQOSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C18-H18-N2-O5-S

Molecular Weight

  • 374.415
 
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Names and Synonyms

Synonym

  • L-3-(p-Hydroxyphenyl)-N-(p-tolylsulfonyl)alanine cyanomethyl ester

Systematic Name

  • Alanine, 3-(p-hydroxyphenyl)-N-(p-tolylsulfonyl)-, cyanomethyl ester, L-

Registry Numbers

CAS Registry Number

  • 64187-18-4

System Generated Number

  • 0064187184

Structure Descriptors

InChI

1S/C18H18N2O5S/c1-13-2-8-16(9-3-13)26(23,24)20-17(18(22)25-11-10-19)12-14-4-6-15(21)7-5-14/h2-9,17,20-21H,11-12H2,1H3/t17-/m0/s1

InChIKey

IRMUFNWOEHJWCP-KRWDZBQOSA-N

Smiles

c1(S(N[C@@H](Cc2ccc(O)cc2)C(OCC#N)=O)(=O)=O)ccc(C)cc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 82mg/kg (82mg/kg)   Journal of Medicinal Chemistry. Vol. 20, Pg. 1584, 1977.