(2R)-2-Hydroxy-3-(hydroxymethyl)-3-methyl-N-(3-oxo-4-phenylbutyl)butanamide
C16H23NO4
1351758-37-6 Copyright (C) 2025 ACS
 21 21  0  0  1  0  0  0  0  0999 V2000
    4.0010    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    2.3101    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
    5.3348    3.8501    0.0000 O   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 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    1.5400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6697    3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1070    0.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5670    3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6471    0.9764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.8501    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
    1.3337    4.6201    0.0000 C   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
    0.0000    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 16  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <cas.rn>
1351758-37-6

> <ca.index.name>
Butanamide, 2-hydroxy-3-(hydroxymethyl)-3-methyl-N-(3-oxo-4-phenylbutyl)-, (2R)-

> <molecular.formula>
C16H23NO4

> <smiles.canonical>
O=C(NCCC(=O)CC=1C=CC=CC1)C(O)C(C)(C)CO

> <smiles.isomeric>
C(C(CCNC([C@@H](C(CO)(C)C)O)=O)=O)C1=CC=CC=C1

> <molecular.weight>
293.36

> <boiling.point.predicted>
559.515±50.00 °C    Press: 760.00 Torr

> <density.predicted>
1.160±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
13.000±0.20    Most Acidic Temp: 25 °C

$$$$
