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ZINC01059701 methyl (2S)-2-[[2-(2-cyanophenyl)sulfanylbenzoyl]amino]-2

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摘 要:ZINC01059701 methyl (2S)-2-[[2-(2-cyanophenyl)sulfanylbenzoyl]amino]-2-phenylacetate,Canonical SMILES: COC(=O)C(C1=CC=CC=C1)NC(=O)C2=CC=CC=C2SC3=CC=CC=C3C#N,Isomeric SMILES: COC(=O)[C@H](C1=CC=CC=C1)NC(=O)C2=CC=CC=C2SC3=CC=CC=C3C#N,InChI: InChI=1/C23
[Synonyms]
ZINC01059701
[Structure]
ZINC01059701 methyl (2S)-2-[[2-(2-cyanophenyl)sulfanylbenzoyl]amino]-2

[ Properties Computed from Structure]
Molecular Weight402.46562 [g/mol]
Molecular FormulaC23H18N2O3S
XLogP4.6
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count7
Tautomer Count2
Exact Mass402.103813
MonoIsotopic Mass402.103813
Topological Polar Surface Area79.2
Heavy Atom Count29
Formal Charge0
Complexity611
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: methyl (2S)-2-[[2-(2-cyanophenyl)sulfanylbenzoyl]amino]-2-phenylacetate
Canonical SMILES: COC(=O)C(C1=CC=CC=C1)NC(=O)C2=CC=CC=C2SC3=CC=CC=C3C#N
Isomeric SMILES: COC(=O)[C@H](C1=CC=CC=C1)NC(=O)C2=CC=CC=C2SC3=CC=CC=C3C#N
InChI: InChI=1/C23H18N2O3S/c1-28-23(27)21(16-9-3-2-4-10-16)25-22(26)18-12-6-8-
14-20(18)29-19-13-7-5-11-17(19)15-24/h2-14,21H,1H3,(H,25,
26)/t21-/m0/s1/f/h25H

 
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