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149079-51-6 | 4-Thiazolidinecarboxylic acid, 3-[[[(2R)-2-mercapto-1-oxopropyl]amino]acetyl]-, (4S)- (9CI)
CAS No: 149079-51-6 Catalog No: AG001LDC MDL No:
Product Description
Catalog Number:
AG001LDC
Chemical Name:
4-Thiazolidinecarboxylic acid, 3-[[[(2R)-2-mercapto-1-oxopropyl]amino]acetyl]-, (4S)- (9CI)
CAS Number:
149079-51-6
Molecular Formula:
C9H14N2O4S2
Molecular Weight:
278.3485
IUPAC Name:
(4S)-3-[2-[[(2R)-2-sulfanylpropanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxylic acid
InChI:
InChI=1S/C9H14N2O4S2/c1-5(16)8(13)10-2-7(12)11-4-17-3-6(11)9(14)15/h5-6,16H,2-4H2,1H3,(H,10,13)(H,14,15)/t5-,6-/m1/s1
InChI Key:
UGHACTSHTBCZGG-PHDIDXHHSA-N
SMILES:
C[C@H](C(=O)NCC(=O)N1CSC[C@@H]1C(=O)O)S
UNII:
E3N11DY0TA
Properties
Complexity:
337
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
278.039g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
278.341g/mol
Monoisotopic Mass:
278.039g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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