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117345-97-8 | Benzenepropanoic acid, α-[[2-[[(1,1-dimethylethoxy)carbonyl]amino]propyl]thio]-
CAS No: 117345-97-8 Catalog No: AG000E5J MDL No:
Product Description
Catalog Number:
AG000E5J
Chemical Name:
Benzenepropanoic acid, α-[[2-[[(1,1-dimethylethoxy)carbonyl]amino]propyl]thio]-
CAS Number:
117345-97-8
Molecular Formula:
C17H25NO4S
Molecular Weight:
339.4497
IUPAC Name:
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]-3-phenylpropanoic acid
InChI:
InChI=1S/C17H25NO4S/c1-12(18-16(21)22-17(2,3)4)11-23-14(15(19)20)10-13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3,(H,18,21)(H,19,20)
InChI Key:
OVCHOQCIFPQYAN-UHFFFAOYSA-N
SMILES:
CC(NC(=O)OC(C)(C)C)CSC(C(=O)O)Cc1ccccc1
Properties
Complexity:
389
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
339.15g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
339.45g/mol
Monoisotopic Mass:
339.15g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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