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CID 46480634

PubChem CID
46480634
Structure
CID 46480634_small.png
Molecular Formula
Status
Non-live
Molecular Weight
457.6 g/mol
Dates
  • Create:
    2010-07-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 46480634.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl N-[1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]-4-methylpentan-2-yl]carbamate

2.1.2 InChI

InChI=1S/C21H35N3O6S/c1-7-30-21(26)23-16(12-14(2)3)13-22-20(25)19(15(4)5)24-31(27,28)18-10-8-17(29-6)9-11-18/h8-11,14-16,19,24H,7,12-13H2,1-6H3,(H,22,25)(H,23,26)/t16?,19-/m0/s1

2.1.3 InChIKey

HJBHIZNUJHHZKG-CVMIBEPCSA-N

2.1.4 SMILES

CCOC(=O)NC(CC(C)C)CNC(=O)[C@H](C(C)C)NS(=O)(=O)C1=CC=C(C=C1)OC

2.2 Molecular Formula

C21H35N3O6S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
457.6 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
13
Property Name
Exact Mass
Property Value
457.22465702 g/mol
Property Name
Monoisotopic Mass
Property Value
457.22465702 g/mol
Property Name
Topological Polar Surface Area
Property Value
131 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
655
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
1
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