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123985-34-2 | Benzoic acid, 3-[[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]amino]-
CAS No: 123985-34-2 Catalog No: AG000LBB MDL No:
Product Description
Catalog Number:
AG000LBB
Chemical Name:
Benzoic acid, 3-[[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]amino]-
CAS Number:
123985-34-2
Molecular Formula:
C19H19NO4S
Molecular Weight:
357.4235
IUPAC Name:
3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoic acid
InChI:
InChI=1S/C19H19NO4S/c1-13(21)25-12-16(10-14-6-3-2-4-7-14)18(22)20-17-9-5-8-15(11-17)19(23)24/h2-9,11,16H,10,12H2,1H3,(H,20,22)(H,23,24)
InChI Key:
UXTJLCWDHLUAQF-UHFFFAOYSA-N
SMILES:
CC(=O)SCC(C(=O)Nc1cccc(c1)C(=O)O)Cc1ccccc1
Properties
Complexity:
476
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
357.103g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
357.424g/mol
Monoisotopic Mass:
357.103g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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