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75107-57-2 | (2S)-1-[(2S)-3-benzoylsulfanyl-2-methyl-propanoyl]pyrrolidine-2-carboxylic acid
CAS No: 75107-57-2 Catalog No: AG0056LN MDL No:
Product Description
Catalog Number:
AG0056LN
Chemical Name:
(2S)-1-[(2S)-3-benzoylsulfanyl-2-methyl-propanoyl]pyrrolidine-2-carboxylic acid
CAS Number:
75107-57-2
Molecular Formula:
C16H19NO4S
Molecular Weight:
321.3914
IUPAC Name:
(2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
InChI:
InChI=1S/C16H19NO4S/c1-11(10-22-16(21)12-6-3-2-4-7-12)14(18)17-9-5-8-13(17)15(19)20/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,19,20)/t11-,13+/m1/s1
InChI Key:
PZFBMHLQMFIRCU-YPMHNXCESA-N
SMILES:
C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)CSC(=O)c1ccccc1
UNII:
10526YG43Z
Properties
Complexity:
434
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
321.103g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
321.391g/mol
Monoisotopic Mass:
321.103g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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