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ZINC03387811 [(2R)-1-[[2-[(2S)-butan-2-yl]phenyl]amino]-1-oxopropan-2-

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摘 要:ZINC03387811 [(2R)-1-[[2-[(2S)-butan-2-yl]phenyl]amino]-1-oxopropan-2-yl],2-chlorobenzoate,Canonical SMILES: CCC(C)C1=CC=CC=C1NC(=O)C(C)OC(=O)C2=CC=CC=C2Cl,Isomeric SMILES: CC[C@H](C)C1=CC=CC=C1NC(=O)[C@@H](C)OC(=O)C2=CC=CC=C2Cl,InChI: InChI=1/C20H22
[Synonyms]
ZINC03387811
[Structure]
ZINC03387811 [(2R)-1-[[2-[(2S)-butan-2-yl]phenyl]amino]-1-oxopropan-2-

[ Properties Computed from Structure]
Molecular Weight359.84658 [g/mol]
Molecular FormulaC20H22ClNO3
XLogP5.6
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count7
Tautomer Count2
Exact Mass359.128821
MonoIsotopic Mass359.128821
Topological Polar Surface Area55.4
Heavy Atom Count25
Formal Charge0
Complexity456
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [(2R)-1-[[2-[(2S)-butan-2-yl]phenyl]amino]-1-oxopropan-2-yl]
2-chlorobenzoate
Canonical SMILES: CCC(C)C1=CC=CC=C1NC(=O)C(C)OC(=O)C2=CC=CC=C2Cl
Isomeric SMILES: CC[C@H](C)C1=CC=CC=C1NC(=O)[C@@H](C)OC(=O)C2=CC=CC=C2Cl
InChI: InChI=1/C20H22ClNO3/c1-4-13(2)15-9-6-8-12-18(15)22-19(23)14(3)25-20(24)
16-10-5-7-11-17(16)21/h5-14H,4H2,1-3H3,(H,22,23)/t13-,14+/m0/s1/f/h22H

 
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