Mrv1652305052017392D          

 18 17  0  0  0  0            999 V2000
 2498.6185 2499.6918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2499.3333 2500.1034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0503 2499.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7651 2500.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4801 2499.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1950 2500.1034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2502.9098 2499.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.6246 2500.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.9098 2498.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1950 2500.9290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0503 2498.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.9034 2500.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1886 2499.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.4738 2500.1034    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 2495.7569 2499.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.6185 2498.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.9034 2498.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3333 2498.4524    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  6  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>
BMDB0109661

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
RQNSKRXMANOPQY-BQBZGAKWSA-N

> <FORMULA>
C10H18N2O5S

> <MOLECULAR_WEIGHT>
278.32

> <EXACT_MASS>
278.093642862

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.659254856551073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.79

> <JCHEM_LOGP>
-3.1529131952928084

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9246307587466704

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9166440306995103

> <JCHEM_PKA_STRONGEST_BASIC>
9.31207676890819

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
65.6738

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109661

> <GENERIC_NAME>
gamma-Glutamylmethionine

$$$$