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ZINC03253631,,, :Molecular Weight306.35688 [g/mol]Molecular FormulaC

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摘 要:ZINC03253631,,, :Molecular Weight306.35688 [g/mol]Molecular FormulaC16H22N2O4XLogP1.5H-Bond Donor2H-Bond Acceptor4Rotatable Bond Count8Tautomer Count4Exact Mass306.157957MonoIsotopic Mass306.157957Topological Polar Surface Area84.5Heavy Atom Count2
[Synonyms]
ZINC03253631


Properties Computed from Structure:Molecular Weight306.35688 [g/mol]Molecular FormulaC16H22N2O4XLogP1.5H-Bond Donor2H-Bond Acceptor4Rotatable Bond Count8Tautomer Count4Exact Mass306.157957MonoIsotopic Mass306.157957Topological Polar Surface Area84.5Heavy Atom Count22Formal Charge0Complexity390Isotope Atom Count0Defined Atom StereoCenter Count1Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: [2-[(4-acetamidophenyl)amino]-2-oxoethyl] (2S)-2-methylpentanoate
Canonical SMILES: CCCC(C)C(=O)OCC(=O)NC1=CC=C(C=C1)NC(=O)C
Isomeric SMILES: CCC[C@H](C)C(=O)OCC(=O)NC1=CC=C(C=C1)NC(=O)C
InChI: InChI=1/C16H22N2O4/c1-4-5-11(2)16(21)22-10-15(20)18-14-8-6-13(7-9-14)17-
12(3)19/h6-9,11H,4-5,10H2,1-3H3,(H,17,19)(H,18,20)/t11-/m0/s1/f/h17-18H


Compound Info:CID: 2370462  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 225 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 30453289 - External ID: 1770783
   ZINC ( 1 )
SID: 2785140 - External ID: ZINC03253631

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2785140 - External ID: ZINC03253631

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2370462Molecular Weight306.35688 [g/mol]Molecular FormulaC16H22N2O4XLogP1.5H-Bond Donor2H-Bond Acceptor4  Links
Chemical Structure Search

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[Structure]
ZINC03253631,,,   :Molecular Weight306.35688 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight306.35688 [g/mol]
Molecular FormulaC16H22N2O4
XLogP1.5
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count8
Tautomer Count4
Exact Mass306.157957
MonoIsotopic Mass306.157957
Topological Polar Surface Area84.5
Heavy Atom Count22
Formal Charge0
Complexity390
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: [2-[(4-acetamidophenyl)amino]-2-oxoethyl] (2S)-2-methylpentanoate
Canonical SMILES: CCCC(C)C(=O)OCC(=O)NC1=CC=C(C=C1)NC(=O)C
Isomeric SMILES: CCC[C@H](C)C(=O)OCC(=O)NC1=CC=C(C=C1)NC(=O)C
InChI: InChI=1/C16H22N2O4/c1-4-5-11(2)16(21)22-10-15(20)18-14-8-6-13(7-9-14)17-
12(3)19/h6-9,11H,4-5,10H2,1-3H3,(H,17,19)(H,18,20)/t11-/m0/s1/f/h17-18H

 
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