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123984-67-8 | Benzoic acid, 3-[[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]amino]-
CAS No: 123984-67-8 Catalog No: AG000LBC MDL No:
Product Description
Catalog Number:
AG000LBC
Chemical Name:
Benzoic acid, 3-[[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]amino]-
CAS Number:
123984-67-8
Molecular Formula:
C17H17NO3S
Molecular Weight:
315.3868
IUPAC Name:
3-[(2-benzyl-3-sulfanylpropanoyl)amino]benzoic acid
InChI:
InChI=1S/C17H17NO3S/c19-16(14(11-22)9-12-5-2-1-3-6-12)18-15-8-4-7-13(10-15)17(20)21/h1-8,10,14,22H,9,11H2,(H,18,19)(H,20,21)
InChI Key:
SUKNXYMRQLQQMI-UHFFFAOYSA-N
SMILES:
SCC(C(=O)Nc1cccc(c1)C(=O)O)Cc1ccccc1
Properties
Complexity:
382
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.093g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
315.387g/mol
Monoisotopic Mass:
315.093g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
67.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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