Mrv1652304062013392D          

 16 15  0  0  0  0            999 V2000
 2501.7850 2500.0010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.0710 2499.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3570 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6429 2499.5877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2498.9289 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2149 2499.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5009 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7869 2499.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5009 2500.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6429 2498.7633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3570 2500.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4990 2499.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2130 2500.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4990 2498.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7850 2500.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4990 2501.2366    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  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
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063868

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O5S/c9-4(1-2-6(11)12)7(13)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,13)(H,11,12)(H,14,15)/t4-,5-/m0/s1

> <INCHI_KEY>
PABVKUJVLNMOJP-WHFBIAKZSA-N

> <FORMULA>
C8H14N2O5S

> <MOLECULAR_WEIGHT>
250.27

> <EXACT_MASS>
250.062342733

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.61477697773777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-amino-4-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.58

> <JCHEM_LOGP>
-3.9797638679374807

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.0600188737319

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2392171406357244

> <JCHEM_PKA_STRONGEST_BASIC>
8.438933664394959

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
56.311400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamma-L-glutamyl-L-cysteine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063868

> <GENERIC_NAME>
Glutamylcysteine

$$$$