Mrv1652304062013402D          

 16 15  0  0  0  0            999 V2000
 2501.7850 2500.0010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.0710 2499.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3570 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6429 2499.5877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2498.9289 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2149 2499.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5009 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7869 2499.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5009 2500.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6429 2498.7633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3570 2500.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4990 2499.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2130 2500.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4990 2498.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7850 2500.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4990 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 15  1  1  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
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063877

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O6/c9-4(1-2-6(12)13)7(14)10-5(3-11)8(15)16/h4-5,11H,1-3,9H2,(H,10,14)(H,12,13)(H,15,16)/t4-,5-/m0/s1

> <INCHI_KEY>
UQHGAYSULGRWRG-WHFBIAKZSA-N

> <FORMULA>
C8H14N2O6

> <MOLECULAR_WEIGHT>
234.208

> <EXACT_MASS>
234.085186179

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.684350549630484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.55

> <JCHEM_LOGP>
-5.122600711260628

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.945593981999139

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1121955815753095

> <JCHEM_PKA_STRONGEST_BASIC>
8.44954048473961

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
50.128800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063877

> <GENERIC_NAME>
Glutamylserine

$$$$