Mrv1652304062013402D          

 18 17  0  0  0  0            999 V2000
 2501.0699 2500.0010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2500.3559 2499.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6419 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9279 2499.5877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2498.2139 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4999 2499.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7859 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.0719 2499.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7859 2500.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9279 2498.7633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6419 2500.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7839 2499.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4979 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2119 2499.5877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 2503.9280 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0699 2500.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7839 2501.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3559 2501.2366    0.0000 O   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 16  1  6  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063875

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N2O5S/c1-18-5-4-7(10(16)17)12-9(15)6(11)2-3-8(13)14/h6-7H,2-5,11H2,1H3,(H,12,15)(H,13,14)(H,16,17)/t6-,7-/m0/s1

> <INCHI_KEY>
SXGAGTVDWKQYCX-BQBZGAKWSA-N

> <FORMULA>
C10H18N2O5S

> <MOLECULAR_WEIGHT>
278.32

> <EXACT_MASS>
278.093642862

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.981674241306767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.87

> <JCHEM_LOGP>
-3.3667794351124734

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.102096353966868

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3503064060796577

> <JCHEM_PKA_STRONGEST_BASIC>
8.44979351755446

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
65.6738

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063875

> <GENERIC_NAME>
Glutamylmethionine

$$$$