L-Leucyl-L-leucine methyl ester
C13H26N2O3
13022-42-9 Copyright (C) 2025 ACS
 18 17  0  0  1  0  0  0  0  0999 V2000
    3.8500    4.0011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6200    5.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    5.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    2.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    6.6684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9300    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    8.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    9.3358    0.0000 C   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  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <cas.rn>
13022-42-9

> <ca.index.name>
L-Leucine, L-leucyl-, methyl ester

> <molecular.formula>
C13H26N2O3

> <smiles.canonical>
O=C(OC)C(NC(=O)C(N)CC(C)C)CC(C)C

> <smiles.isomeric>
[C@@H](NC([C@H](CC(C)C)N)=O)(C(OC)=O)CC(C)C

> <molecular.weight>
258.36

> <boiling.point.predicted>
375.853±22.00 °C    Press: 760.00 Torr

> <density.predicted>
1.002±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
13.786±0.46    Most Acidic Temp: 25 °C

$$$$
