Mrv1652303102016462D          

 19 19  0  0  1  0            999 V2000
   12.3273  -20.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4988  -21.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8857  -22.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2835  -21.8892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8966  -21.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6812  -21.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2943  -21.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0789  -21.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1228  -20.2331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7358  -19.6811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5643  -18.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1774  -18.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0912  -17.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8449  -17.1660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3969  -17.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9844  -18.4936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5204  -19.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6920  -20.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1335  -19.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB029196

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)NCCC(=O)N[C@H](CC1=CN=CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N4O4/c1-7(16)13-3-2-10(17)15-9(11(18)19)4-8-5-12-6-14-8/h5-6,9H,2-4H2,1H3,(H,12,14)(H,13,16)(H,15,17)(H,18,19)/t9-/m1/s1

> <INCHI_KEY>
BKAYIFDRRZZKNF-SECBINFHSA-N

> <FORMULA>
C11H16N4O4

> <MOLECULAR_WEIGHT>
268.2691

> <EXACT_MASS>
268.11715502

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.10082441935205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(3-acetamidopropanamido)-3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-3.212802230713907

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.85443438342254

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6061761262114427

> <JCHEM_PKA_STRONGEST_BASIC>
6.7509798518152

> <JCHEM_POLAR_SURFACE_AREA>
124.18

> <JCHEM_REFRACTIVITY>
65.00569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(3-acetamidopropanamido)-3-(3H-imidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029196

> <GENERIC_NAME>
Acetylcarnosine

$$$$