L-cysteinyl-Glycine disulfide.mol
  Mrv1652305231919312D          

 18 17  0  0  0  0            999 V2000
    3.2151    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
  8  9  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000709

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CSSCC(N)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N3O5S2/c9-4(7(14)11-1-6(12)13)2-17-18-3-5(10)8(15)16/h4-5H,1-3,9-10H2,(H,11,14)(H,12,13)(H,15,16)/t4?,5-/m0/s1

> <INCHI_KEY>
ZHRLECIZINSPKL-AKGZTFGVSA-N

> <FORMULA>
C8H15N3O5S2

> <MOLECULAR_WEIGHT>
297.352

> <EXACT_MASS>
297.045311985

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
28.47418315013663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-({2-amino-2-[(carboxymethyl)carbamoyl]ethyl}disulfanyl)propanoic acid

> <ALOGPS_LOGP>
-3.97

> <JCHEM_LOGP>
-7.006379192040509

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.3603856052279126

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8697789977064456

> <JCHEM_PKA_STRONGEST_BASIC>
9.075518897855446

> <JCHEM_POLAR_SURFACE_AREA>
155.74

> <JCHEM_REFRACTIVITY>
67.67530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-{[2-amino-2-(carboxymethylcarbamoyl)ethyl]disulfanyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000709

> <GENERIC_NAME>
L-Cysteinylglycine disulfide

> <SYNONYMS>
(R)-N-(3-((2-amino-2-carboxyethyl)dithio)-ala)-Gly; 3-[[2-amino-2-[(carboxymethyl)carbamoyl]ethyl]dithio]-Alanine; Cystinyl-GLY; Cystinylglycine; L-cysteinyl-Glycine disulfide

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