P-[(3R)-3-Amino-4-[(3-hexylphenyl)amino]-4-oxobutyl]phosphonic acid
C16H27N2O4P
909725-61-7 Copyright (C) 2024 ACS
 23 23  0  0  1  0  0  0  0  0999 V2000
    8.0023    1.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    1.5400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6685    3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    2.3101    0.0000 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.0000    3.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    3.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    0.9764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6720    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0057    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <cas.rn>
909725-61-7

> <cas.index.name>
Phosphonic acid, P-[(3R)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl]-

> <molecular.formula>
C16H27N2O4P

> <molecular.weight>
342.37

> <density.predicted>
1.233±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
2.193±0.10    Most Acidic Temp: 25 °C

$$$$
