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[(1S)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl],4-[(4-ethylphenyl)a

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摘 要: [(1S)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl],4-[(4-ethylphenyl)amino]-4-oxobutanoate,Canonical SMILES: CCC1=CC=C(C=C1)NC(=O)CCC(=O)OC(C2=CC=CC=C2)C(=O)C3=CC(=C(C=C3)C)C,Isomeric SMILES: CCC1=CC=C(C=C1)NC(=O)CCC(=O)O[C@@H](C2=CC=CC=C2)C(=O)C3=CC
[Synonyms]

[Structure]
 [(1S)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl],4-[(4-ethylphenyl)a

[ Properties Computed from Structure]
Molecular Weight443.53416 [g/mol]
Molecular FormulaC28H29NO4
XLogP5.6
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count10
Tautomer Count4
Exact Mass443.209658
MonoIsotopic Mass443.209658
Topological Polar Surface Area72.5
Heavy Atom Count33
Formal Charge0
Complexity648
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: [(1S)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl]
4-[(4-ethylphenyl)amino]-4-oxobutanoate
Canonical SMILES: CCC1=CC=C(C=C1)NC(=O)CCC(=O)OC(C2=CC=CC=C2)C(=O)C3=CC(=C(C=C3)C)C
Isomeric SMILES: CCC1=CC=C(C=C1)NC(=O)CCC(=O)O[C@@H](C2=CC=CC=C2)C(=O)C3=CC(=C(C=C3)C)C
InChI: InChI=1/C28H29NO4/c1-4-21-11-14-24(15-12-21)29-25(30)16-17-26(31)33-28
(22-8-6-5-7-9-22)27(32)23-13-10-19(2)20(3)18-23/h5-15,18,28H,4,16-17H2,
1-3H3,(H,29,30)/t28-/m0/s1/f/h29H

 
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