Mrv1652304062013372D          

 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 N   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>
BMDB0063857

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H19N3O4S/c1-18-5-4-7(10(16)17)13-9(15)6(11)2-3-8(12)14/h6-7H,2-5,11H2,1H3,(H2,12,14)(H,13,15)(H,16,17)/t6-,7-/m0/s1

> <INCHI_KEY>
SIGGQAHUPUBWNF-BQBZGAKWSA-N

> <FORMULA>
C10H19N3O4S

> <MOLECULAR_WEIGHT>
277.34

> <EXACT_MASS>
277.109627278

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.35564055632128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.64

> <JCHEM_LOGP>
-3.8883992866040153

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.57818572798461

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6621115423323403

> <JCHEM_PKA_STRONGEST_BASIC>
8.225660352885372

> <JCHEM_POLAR_SURFACE_AREA>
135.51000000000002

> <JCHEM_REFRACTIVITY>
67.496

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063857

> <GENERIC_NAME>
Glutaminylmethionine

$$$$