3-[[(2S)-2-Amino-3-methyl-1-oxobutyl]amino]-1-propanesulfonic acid
C8H18N2O4S
1034190-08-3 Copyright (C) 2025 ACS
 15 14  0  0  1  0  0  0  0  0999 V2000
    2.6673    2.3101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0012    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.8501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    2.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    2.3101    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    9.8996    3.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4397    0.9764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    3.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <cas.rn>
1034190-08-3

> <cas.index.name>
1-Propanesulfonic acid, 3-[[(2S)-2-amino-3-methyl-1-oxobutyl]amino]-

> <molecular.formula>
C8H18N2O4S

> <molecular.weight>
238.31

> <density.predicted>
1.258±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
1.645±0.50    Most Acidic Temp: 25 °C

$$$$
