Mrv0541 02241212062D          

 26 25  0  0  0  0            999 V2000
    3.3433   -0.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223    0.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886    0.5775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141    0.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537    1.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398    1.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875    1.0729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433    1.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002    2.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177    3.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -0.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537   -0.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -1.4031    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351   -1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -1.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711   -1.4857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -1.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -2.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -3.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537   -3.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB000479

> <DATABASE_NAME>
foodb

> <SMILES>
CC(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N3O8S/c1-7(13(22)23)5-26-6-9(12(21)16-4-11(19)20)17-10(18)3-2-8(15)14(24)25/h7-9H,2-6,15H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)

> <INCHI_KEY>
JQWABENXVMJJMW-UHFFFAOYSA-N

> <FORMULA>
C14H23N3O8S

> <MOLECULAR_WEIGHT>
393.413

> <EXACT_MASS>
393.120585417

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
38.15057106557853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-({2-[(2-carboxy-2-methylethyl)sulfanyl]-1-[(carboxymethyl)carbamoyl]ethyl}carbamoyl)butanoic acid

> <ALOGPS_LOGP>
-2.89

> <JCHEM_LOGP>
-4.370628509649578

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5716627039939772

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8089246226849447

> <JCHEM_PKA_STRONGEST_BASIC>
9.311454271419883

> <JCHEM_POLAR_SURFACE_AREA>
196.11999999999998

> <JCHEM_REFRACTIVITY>
89.1736

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-({2-[(2-carboxy-2-methylethyl)sulfanyl]-1-(carboxymethylcarbamoyl)ethyl}carbamoyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000479

> <GENERIC_NAME>
gamma-L-Glutamyl-S-(2-carboxy-1-propyl)cysteinylglycine

$$$$