Mrv1652304062013202D          

 14 13  0  0  0  0            999 V2000
 2502.4349 2502.3347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2502.4349 2501.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2503.1560 2501.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.8710 2501.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.1560 2500.2843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2502.4411 2499.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.8710 2499.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7201 2502.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0053 2502.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.2905 2502.7464    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5713 2502.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.1498 2502.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.8648 2502.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.1498 2503.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063758

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O3S/c1-5(9)7(11)10-6(8(12)13)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1

> <INCHI_KEY>
FSHURBQASBLAPO-WDSKDSINSA-N

> <FORMULA>
C8H16N2O3S

> <MOLECULAR_WEIGHT>
220.29

> <EXACT_MASS>
220.088163557

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.600415094100388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-2.72828458936582

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.735474284109074

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.80437848897365

> <JCHEM_PKA_STRONGEST_BASIC>
8.388623163124928

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
54.88340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-4-(methylsulfanyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063758

> <GENERIC_NAME>
Alanylmethionine

$$$$