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

Details

Stereochemistry ABSOLUTE
Molecular Formula C20H30ClN3O8S.C6H15NO3
Molecular Weight 657.174
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of TERT-BUTYL (2S)-2-(TERT-BUTOXYCARBONYLAMINO)-3-(((3-CHLORO-2-METHYL-5-SULFOPHENYL)CARBAMOYL)AMINO)PROPANOATE TRIETHANOLAMINE

SMILES

OCCN(CCO)CCO.CC1=C(NC(=O)NC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C=C(C=C1Cl)S(O)(=O)=O

InChI

InChIKey=AVLPBEQHONFYDS-RSAXXLAASA-N
InChI=1S/C20H30ClN3O8S.C6H15NO3/c1-11-13(21)8-12(33(28,29)30)9-14(11)23-17(26)22-10-15(16(25)31-19(2,3)4)24-18(27)32-20(5,6)7;8-4-1-7(2-5-9)3-6-10/h8-9,15H,10H2,1-7H3,(H,24,27)(H2,22,23,26)(H,28,29,30);8-10H,1-6H2/t15-;/m0./s1

HIDE SMILES / InChI

Approval Year

Name Type Language
TERT-BUTYL (2S)-2-(TERT-BUTOXYCARBONYLAMINO)-3-(((3-CHLORO-2-METHYL-5-SULFOPHENYL)CARBAMOYL)AMINO)PROPANOATE TRIETHANOLAMINE
Preferred Name English
Code System Code Type Description
FDA UNII
S7336XCJ69
Created by admin on Wed Apr 02 10:14:51 GMT 2025 , Edited by admin on Wed Apr 02 10:14:51 GMT 2025
PRIMARY
PUBCHEM
165412072
Created by admin on Wed Apr 02 10:14:51 GMT 2025 , Edited by admin on Wed Apr 02 10:14:51 GMT 2025
PRIMARY