An official website of the United States government

CID 42017921

PubChem CID
42017921
Structure
CID 42017921_small.png
Molecular Formula
Status
Non-live
Molecular Weight
434.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42017921.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate

2.1.2 InChI

InChI=1S/C19H22N4O6S/c1-11-4-5-14(12(2)6-11)20-19(27)22-16(24)8-28-18(26)10-30-9-17(25)21-15-7-13(3)29-23-15/h4-7H,8-10H2,1-3H3,(H,21,23,25)(H2,20,22,24,27)

2.1.3 InChIKey

SLVNTEPUKLPOHX-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC(=C(C=C1)NC(=O)NC(=O)COC(=O)CSCC(=O)NC2=NOC(=C2)C)C

2.2 Molecular Formula

C19H22N4O6S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
434.5 g/mol
Property Name
XLogP3-AA
Property Value
2.7
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
434.12600561 g/mol
Property Name
Monoisotopic Mass
Property Value
434.12600561 g/mol
Property Name
Topological Polar Surface Area
Property Value
165 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
634
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS