Mrv0541 08271307242D          

 27 26  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 11  1  0  0  0  0
 18 10  1  0  0  0  0
 18 12  1  0  0  0  0
 19 11  2  0  0  0  0
 20 12  2  0  0  0  0
 21 13  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 24 14  1  0  0  0  0
 25 15  2  0  0  0  0
 26 15  1  0  0  0  0
 27  1  1  0  0  0  0
 27  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032026

> <DATABASE_NAME>
chemdb

> <SMILES>
CSCCC(NC(=O)CCC(NC(=O)CCC(N)C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H25N3O8S/c1-27-7-6-10(15(25)26)18-12(20)5-3-9(14(23)24)17-11(19)4-2-8(16)13(21)22/h8-10H,2-7,16H2,1H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)(H,25,26)

> <INCHI_KEY>
OGZNUDJBIAOLAA-UHFFFAOYSA-N

> <FORMULA>
C15H25N3O8S

> <MOLECULAR_WEIGHT>
407.439

> <EXACT_MASS>
407.136235481

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
40.300280297131586

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(1-carboxy-3-{[1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}propyl)carbamoyl]butanoic acid

> <ALOGPS_LOGP>
-2.71

> <JCHEM_LOGP>
-4.160796413989678

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.346131437879776

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9239144612866443

> <JCHEM_PKA_STRONGEST_BASIC>
9.31206053676062

> <JCHEM_POLAR_SURFACE_AREA>
196.11999999999998

> <JCHEM_REFRACTIVITY>
93.76159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-[(1-carboxy-3-{[1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}propyl)carbamoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
gamma-L-Glutamyl-gamma-L-glutamyl-L-methionine

> <CAS>
41515-84-8

$$$$