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(2S)-2-[[3-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid

PubChem CID
10231058
Structure
(2S)-2-[[3-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid_small.png
(2S)-2-[[3-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid_3D_Structure.png
Molecular Formula
Synonyms
  • CHEMBL171389
  • BDBM50124282
  • 2-{[3-((S)-Benzenesulfonyl)-piperidine-3-carbonyl]-amino}-3-(2'',6''-dimethoxy-biphenyl-4-yl)-propionic acid
Molecular Weight
552.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-10-25
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(2S)-2-[[3-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[3-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C29H32N2O7S/c1-37-24-10-6-11-25(38-2)26(24)21-14-12-20(13-15-21)18-23(27(32)33)31-28(34)29(16-7-17-30-19-29)39(35,36)22-8-4-3-5-9-22/h3-6,8-15,23,30H,7,16-19H2,1-2H3,(H,31,34)(H,32,33)/t23-,29?/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

RBYPTCVDQLQTJV-QASNXKAYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

COC1=C(C(=CC=C1)OC)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)C3(CCCNC3)S(=O)(=O)C4=CC=CC=C4
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C29H32N2O7S
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.3.2 Nikkaji Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
552.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
552.19302254 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
552.19302254 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
139Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
39
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
912
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)

5 Literature

5.1 Consolidated References

6 Patents

6.1 Depositor-Supplied Patent Identifiers

7 Biological Test Results

7.1 BioAssay Results

8 Classification

8.1 ChEMBL Target Tree

8.2 MolGenie Organic Chemistry Ontology

9 Information Sources

CONTENTS