CAS 4816-80-2|(2S)-2-(4-methylbenzenesulfonamido)pentanedioic acid|(2S)-2-(4-methylbenzenesulfonamido)pentanedioic acid|p-TOLUENESULFONYL-L-GLUTAMIC ACID|N-(p-Toluenesulfonyl)-L-glutamic acid|N-p-To...

General Information

Structure

Molecular Formula

C₁₂H₁₅NO₆S

Molecular Mass

301.3156

Exact Mass

301.06200821

Charge

InChI

InChI=1S/C12H15NO6S/c1-8-2-4-9(5-3-8)20(18,19)13-10(12(16)17)6-7-11(14)15/h2-5,10,13H,6-7H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1

InChIKey

KKOZKXBAPIYWAT-JTQLQIEISA-N

Canonic Smiles

OC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)CCC(=O)O

Isomeric Smiles

Cc1ccc(cc1)S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O

Calculated Properties

JChem

Acid pKa

2.9179738

H Acceptors

H Donor

LogD (pH = 5.5)

-3.3714066

LogD (pH = 7.4)

-5.823132

Log P

1.0099709

Molar Refractivity

69.5227

Polarizability

27.786026

Polar Surface Area

120.77

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

(2S)-2-(4-methylbenzenesulfonamido)pentanedioic acid

IUPAC Traditional name

(2S)-2-(4-methylbenzenesulfonamido)pentanedioic acid

Synonyms

p-TOLUENESULFONYL-L-GLUTAMIC ACIDN-(p-Toluenesulfonyl)-L-glutamic acidN-p-Tosyl-L-glutamic acidN-p-Tolylsulfonyl-L-glutamic AcidTosylglutamic Acid(+)-p-Toluenesulfonylglutamic AcidNSC 109186N-Tosyl-L-glutamic Acid(S)-2-(4-Methylphenylsulfonamido)pentanedioic acid

Names and Identifiers

Registration numbers

CAS Number

MDL Number

EC Number

PubChem SID

PubChem CID