O-BENZYL-D-ALANINE TOLUENE-P-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key NWOPHJSSBMABBD-DDWIOCJRSA-N
Smiles C[C@@H](N)C(=O)OCc1ccccc1.Cc2ccc(cc2)S(=O)(=O)O
InChI
InChI=1/C10H13NO2.C7H8O3S/c1-8(11)10(12)13-7-9-5-3-2-4-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,8H,7,11H2,1H3;2-5H,1H3,(H,8,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H21NO5S
Molecular Weight 351.11
AlogP 2.32
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 106.69
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 41036-32-2
NORMAN SUSDAT
CONTENTS