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CID 49396035

PubChem CID
49396035
Structure
CID 49396035_small.png
Molecular Formula
Status
Non-live
Molecular Weight
353.4 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 49396035.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide

2.1.2 InChI

InChI=1S/C15H19N3O5S/c1-4-9-16-14(19)10-17-15(20)11(2)18-24(21,22)13-7-5-12(23-3)6-8-13/h1,5-8,11,18H,9-10H2,2-3H3,(H,16,19)(H,17,20)/t11-/m0/s1

2.1.3 InChIKey

QXYYFMGEJUWSIB-NSHDSACASA-N

2.1.4 SMILES

C[C@@H](C(=O)NCC(=O)NCC#C)NS(=O)(=O)C1=CC=C(C=C1)OC

2.2 Molecular Formula

C15H19N3O5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
353.4 g/mol
Property Name
XLogP3-AA
Property Value
0.1
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
353.10454189 g/mol
Property Name
Monoisotopic Mass
Property Value
353.10454189 g/mol
Property Name
Topological Polar Surface Area
Property Value
122 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
582
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
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