U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C18H18ClNO4S
Molecular Weight 379.858
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of N-ACETYL-S-(((R)-4-CHLOROPHENYL)(4-HYDROXYPHENYL)METHYL)-L-CYSTEINE

SMILES

CC(=O)N[C@@H](CS[C@H](C1=CC=C(O)C=C1)C2=CC=C(Cl)C=C2)C(O)=O

InChI

InChIKey=OKZVPXPSRARYOK-IRXDYDNUSA-N
InChI=1S/C18H18ClNO4S/c1-11(21)20-16(18(23)24)10-25-17(12-2-6-14(19)7-3-12)13-4-8-15(22)9-5-13/h2-9,16-17,22H,10H2,1H3,(H,20,21)(H,23,24)/t16-,17-/m0/s1

HIDE SMILES / InChI

Molecular Formula C18H18ClNO4S
Molecular Weight 379.858
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 09:34:11 UTC 2023
Edited
by admin
on Sat Dec 16 09:34:11 UTC 2023
Record UNII
1ZMS7XQY28
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
N-ACETYL-S-(((R)-4-CHLOROPHENYL)(4-HYDROXYPHENYL)METHYL)-L-CYSTEINE
Common Name English
CYSTEINE, N-ACETYL-S-((4-CHLOROPHENYL)(4-HYDROXYPHENYL)METHYL)-
Systematic Name English
L-CYSTEINE, N-ACETYL-S-((R)-(4-CHLOROPHENYL)(4-HYDROXYPHENYL)METHYL)-
Systematic Name English
Code System Code Type Description
FDA UNII
1ZMS7XQY28
Created by admin on Sat Dec 16 09:34:11 UTC 2023 , Edited by admin on Sat Dec 16 09:34:11 UTC 2023
PRIMARY
CAS
442863-82-3
Created by admin on Sat Dec 16 09:34:11 UTC 2023 , Edited by admin on Sat Dec 16 09:34:11 UTC 2023
PRIMARY
PUBCHEM
91810649
Created by admin on Sat Dec 16 09:34:11 UTC 2023 , Edited by admin on Sat Dec 16 09:34:11 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
URINE