N-[[8-[(Methoxycarbonyl)amino]-3-dibenzofuranyl]sulfonyl]-L-valine
C19H20N2O7S
1025716-81-7 Copyright (C) 2025 ACS
 29 31  0  0  1  0  0  0  0  0999 V2000
   14.6450    3.1371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0520    3.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2978    2.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2129    5.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7046    3.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.0011    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.0800    4.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    5.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.4611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.6673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7700    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7463    4.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9074    5.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9922    3.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5005    6.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3142    6.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3991    4.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5601    5.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  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
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
> <cas.rn>
1025716-81-7

> <ca.index.name>
L-Valine, N-[[8-[(methoxycarbonyl)amino]-3-dibenzofuranyl]sulfonyl]-

> <molecular.formula>
C19H20N2O7S

> <smiles.canonical>
O=C(OC)NC1=CC=C2OC=3C=C(C=CC3C2=C1)S(=O)(=O)NC(C(=O)O)C(C)C

> <smiles.isomeric>
N(C(OC)=O)C=1C=C2C=3C(OC2=CC1)=CC(S(N[C@@H]([C@@H](C)C)C(O)=O)(=O)=O)=CC3

> <molecular.weight>
420.44

> <density.predicted>
1.440±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
3.373±0.10    Most Acidic Temp: 25 °C

$$$$
