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

Details

Stereochemistry ABSOLUTE
Molecular Formula C12H14N2O3S.ClH
Molecular Weight 302.777
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3-(((2S,4S)-4-SULFANYLPYRROLIDINE-2-CARBONYL)AMINO)BENZOIC ACID HYDROCHLORIDE

SMILES

Cl.OC(=O)C1=CC=CC(NC(=O)[C@@H]2C[C@H](S)CN2)=C1

InChI

InChIKey=DDRIIBZWSJDJQQ-IYPAPVHQSA-N
InChI=1S/C12H14N2O3S.ClH/c15-11(10-5-9(18)6-13-10)14-8-3-1-2-7(4-8)12(16)17;/h1-4,9-10,13,18H,5-6H2,(H,14,15)(H,16,17);1H/t9-,10-;/m0./s1

HIDE SMILES / InChI

Molecular Formula C12H14N2O3S
Molecular Weight 266.316
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula ClH
Molecular Weight 36.461
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

PubMed

PubMed

TitleDatePubMed
Efficient one-pot synthesis of the 2-aminocarbonylpyrrolidin-4-ylthio-containing side chain of the new broad-spectrum carbapenem antibiotic ertapenem.
2002 Jul 12
Substance Class Chemical
Created
by admin
on Fri Dec 15 18:58:27 GMT 2023
Edited
by admin
on Fri Dec 15 18:58:27 GMT 2023
Record UNII
P024OE4203
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3-(((2S,4S)-4-SULFANYLPYRROLIDINE-2-CARBONYL)AMINO)BENZOIC ACID HYDROCHLORIDE
Systematic Name English
BENZOIC ACID, 3-((((2S,4S)-4-MERCAPTO-2-PYRROLIDINYL)CARBONYL)AMINO)-, HYDROCHLORIDE (1:1)
Common Name English
Code System Code Type Description
EPA CompTox
DTXSID90176420
Created by admin on Fri Dec 15 18:58:27 GMT 2023 , Edited by admin on Fri Dec 15 18:58:27 GMT 2023
PRIMARY
PUBCHEM
11120205
Created by admin on Fri Dec 15 18:58:27 GMT 2023 , Edited by admin on Fri Dec 15 18:58:27 GMT 2023
PRIMARY
FDA UNII
P024OE4203
Created by admin on Fri Dec 15 18:58:27 GMT 2023 , Edited by admin on Fri Dec 15 18:58:27 GMT 2023
PRIMARY
CAS
219909-83-8
Created by admin on Fri Dec 15 18:58:27 GMT 2023 , Edited by admin on Fri Dec 15 18:58:27 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE
Related Record Type Details
ACTIVE MOIETY