Mrv1652312091700132D          

 17 16  0  0  0  0            999 V2000
 2498.5332 2500.3216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2499.2483 2500.7333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9632 2500.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6780 2500.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3929 2500.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1079 2500.7333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2502.8229 2500.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5376 2500.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8229 2499.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1079 2501.5589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9632 2499.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8183 2500.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1035 2500.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8183 2501.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5332 2499.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8183 2499.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2483 2499.0822    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  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011172

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-7(13)4-3-6(11)9(14)15/h5-6,8H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t6-,8-/m0/s1

> <INCHI_KEY>
AQAKHZVPOOGUCK-XPUUQOCRSA-N

> <FORMULA>
C10H18N2O5

> <MOLECULAR_WEIGHT>
246.263

> <EXACT_MASS>
246.121571688

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.50498750960178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.90

> <JCHEM_LOGP>
-2.9243099728125683

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.970808482539323

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0944816010323675

> <JCHEM_PKA_STRONGEST_BASIC>
9.312075794574314

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
57.5807

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.02e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011172

> <GENERIC_NAME>
L-gamma-glutamyl-L-valine

$$$$