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115887-23-5 | Cysteine, N-acetyl-S-[1-(2-chlorophenyl)-3-oxononyl]-
CAS No: 115887-23-5 Catalog No: AG000H1H MDL No:
Product Description
Catalog Number:
AG000H1H
Chemical Name:
Cysteine, N-acetyl-S-[1-(2-chlorophenyl)-3-oxononyl]-
CAS Number:
115887-23-5
Molecular Formula:
C20H28ClNO4S
Molecular Weight:
413.9586
IUPAC Name:
2-acetamido-3-[1-(2-chlorophenyl)-3-oxononyl]sulfanylpropanoate
InChI:
InChI=1S/C20H28ClNO4S/c1-3-4-5-6-9-15(24)12-19(16-10-7-8-11-17(16)21)27-13-18(20(25)26)22-14(2)23/h7-8,10-11,18-19H,3-6,9,12-13H2,1-2H3,(H,22,23)(H,25,26)/p-1
InChI Key:
QSKPZKQBDISPJO-UHFFFAOYSA-M
SMILES:
CCCCCCC(=O)CC(c1ccccc1Cl)SC[C@@H](C(=O)O)NC(=O)C
Properties
Complexity:
483
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
412.135g/mol
Formal Charge:
-1
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
412.949g/mol
Monoisotopic Mass:
412.135g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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