Mrv1652304062013412D          

 17 16  0  0  0  0            999 V2000
 2501.7860 2500.0010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.0720 2499.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3580 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6419 2499.5877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2498.9279 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2139 2499.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4998 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7859 2499.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4998 2500.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6419 2498.7633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3580 2500.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5000 2499.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2140 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5000 2498.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7860 2500.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5000 2501.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0720 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  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
 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>
BMDB0063881

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
SITLTJHOQZFJGG-XPUUQOCRSA-N

> <FORMULA>
C10H18N2O5

> <MOLECULAR_WEIGHT>
246.2603

> <EXACT_MASS>
246.121571696

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.684483436125653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.95

> <JCHEM_LOGP>
-3.0870598443062156

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.246657564243728

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.429747502735709

> <JCHEM_PKA_STRONGEST_BASIC>
8.449795306283493

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
57.5807

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063881

> <GENERIC_NAME>
Glutamylvaline

$$$$