Mrv1652304062014292D          

 16 15  0  0  0  0            999 V2000
 2499.0319 2500.8202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2499.7471 2501.2319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4618 2500.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.1766 2501.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.8913 2500.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.6063 2501.2319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2503.3212 2500.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.0359 2501.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.3212 2499.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.6063 2502.0573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4618 2499.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.3172 2501.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.6023 2500.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.3172 2502.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.0319 2499.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.3172 2499.5809    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
  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  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064159

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
SQBNIUOYNOKDTI-WHFBIAKZSA-N

> <FORMULA>
C8H14N2O6

> <MOLECULAR_WEIGHT>
234.208

> <EXACT_MASS>
234.085186179

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.406582282396137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.57

> <JCHEM_LOGP>
-4.882781248887822

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.648393547529074

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7982241074585619

> <JCHEM_PKA_STRONGEST_BASIC>
9.311853727911028

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
50.128800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064159

> <GENERIC_NAME>
gamma-Glutamylserine

$$$$