Mrv1652304062013352D          

 16 15  0  0  0  0            999 V2000
 2502.0697 2500.2855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.3557 2499.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6416 2500.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9274 2499.8722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2499.2133 2500.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.4991 2499.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.7851 2500.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.0711 2499.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2497.7851 2501.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9274 2499.0477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6416 2501.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7837 2499.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.4979 2500.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7837 2499.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0697 2501.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7837 2501.5213    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>
BMDB0063850

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N3O4S/c9-4(1-2-6(10)12)7(13)11-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1

> <INCHI_KEY>
XIPZDANNDPMZGQ-WHFBIAKZSA-N

> <FORMULA>
C8H15N3O4S

> <MOLECULAR_WEIGHT>
249.29

> <EXACT_MASS>
249.078327149

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.98883548236788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-2.89

> <JCHEM_LOGP>
-4.4914216870897565

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.055694990660584

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.523031033123993

> <JCHEM_PKA_STRONGEST_BASIC>
8.219142538870978

> <JCHEM_POLAR_SURFACE_AREA>
135.51000000000002

> <JCHEM_REFRACTIVITY>
58.1336

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-sulfanylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063850

> <GENERIC_NAME>
Glutaminylcysteine

$$$$