Marvin  11051215172D          

 17 16  0  0  1  0            999 V2000
   20.4514   -3.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7370   -3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7370   -2.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0223   -3.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0223   -4.6291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7370   -5.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7370   -5.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4514   -4.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3077   -5.0414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5988   -4.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5988   -3.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8898   -5.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1752   -4.6291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4605   -5.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4605   -5.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7460   -4.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1752   -3.8102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  1  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  1  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <ID>
CHEBI:68600

> <NAME>
beta-Asp-Leu

> <DEFINITION>
A dipeptide that is the N-(L-β-aspartyl) derivative of L-leucine.

> <STAR>
3

> <SYNONYM>
L-beta-Asp-L-Leu

> <IUPAC_NAME>
L-beta-aspartyl-L-leucine

> <FORMULA>
C10H18N2O5

> <MASS>
246.26030

> <MONOISOTOPIC_MASS>
246.12157

> <CHARGE>
0

> <SMILES>
CC(C)C[C@H](NC(=O)C[C@H](N)C(O)=O)C(O)=O

> <INCHI>
InChI=1S/C10H18N2O5/c1-5(2)3-7(10(16)17)12-8(13)4-6(11)9(14)15/h5-7H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m0/s1

> <INCHIKEY>
IYJILWQAFPUBHP-BQBZGAKWSA-N

> <REAXYS_REGISTRY_NUMBER>
7997012

> <PUBMED_CITATION>
22770225

$$$$