CAS 68399-79-1|3-[(1,1-Dimethyl-2-hydroxy-ethyl)amino]-2-hydroxy-propanesulfonic acid|AMPSO|2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid|2-hydroxy-3-[(1-hydroxy-2-methyl...

General Information

Structure

Molecular Formula

C₇H₁₇NO₅S

Molecular Mass

227.27858

Exact Mass

227.08274365

Charge

InChI

InChI=1S/C7H17NO5S/c1-7(2,5-9)8-3-6(10)4-14(11,12)13/h6,8-10H,3-5H2,1-2H3,(H,11,12,13)

InChIKey

ACERFIHBIWMFOR-UHFFFAOYSA-N

Canonic Smiles

OCC(NCC(CS(=O)(=O)O)O)(C)C

Isomeric Smiles

S(=O)(=O)(CC(CNC(CO)(C)C)O)O

Calculated Properties

JChem

Acid pKa

-0.8093414

H Acceptors

H Donor

LogD (pH = 5.5)

-3.0143874

LogD (pH = 7.4)

-3.021674

Log P

-3.014303

Molar Refractivity

50.6915

Polarizability

21.174444

Polar Surface Area

106.86

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

AMPSO3-[(1,1-Dimethyl-2-hydroxy-ethyl)amino]-2-hydroxy-propanesulfonic acid3-[(1,1-二甲基-2-羟乙基)氨基]-2-羟基-1-丙磺酸AMPSO奎诺二甲基丙烯酯2-Hydroxy-3-[(2-hydroxy-1,1-dimethylethyl)amino]-1-propanesulfonic acid2-Hydroxy-3-((1-hydroxy-2-methylpropan-2-yl)amino)propane-1-sulfonic acidN-(1,1-Dimethyl-2-hydroxyethyl)-3-amino-2-hydroxypropanesulfonic acid

IUPAC Traditional name

2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid

IUPAC name

2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid

Names and Identifiers

Registration numbers

Beilstein Number

5929916

PubChem SID

2489111724891254162058352

EC Number

269-991-7