Mrv1652304062014292D          

 17 16  0  0  0  0            999 V2000
 2498.5911 2500.3796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2499.3062 2500.7913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0212 2500.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7359 2500.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4509 2500.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1659 2500.7913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2502.8810 2500.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5956 2500.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8810 2499.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1659 2501.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0212 2499.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8762 2500.7913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2497.1614 2500.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8762 2501.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5911 2499.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8762 2499.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3062 2499.1401    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 15  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
 12 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064160

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)/t4-,5+,7+/m1/s1

> <INCHI_KEY>
GWNXFCYUJXASDX-ZDLURKLDSA-N

> <FORMULA>
C9H16N2O6

> <MOLECULAR_WEIGHT>
248.235

> <EXACT_MASS>
248.100836243

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.28563342735822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-3.40

> <JCHEM_LOGP>
-4.457135456913003

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.728311276780793

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.887340478917678

> <JCHEM_PKA_STRONGEST_BASIC>
9.311864183674457

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
54.5476

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064160

> <GENERIC_NAME>
gamma-Glutamylthreonine

$$$$