Mrv0541 02241201212D          

 17 16  0  0  0  0            999 V2000
   11.8187   -9.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6659   -8.3301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5334   -7.0989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9570   -7.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1043   -7.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5334   -7.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9570   -7.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8187   -8.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2480   -8.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0952   -8.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3806   -7.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0952   -9.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3806   -7.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0952   -6.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8097   -7.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0952   -5.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8097   -7.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11  2  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011166

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)CC(NC(=O)CC(N)C(O)=O)C(O)=O

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

> <INCHI_KEY>
IYJILWQAFPUBHP-UHFFFAOYSA-N

> <FORMULA>
C10H18N2O5

> <MOLECULAR_WEIGHT>
246.2603

> <EXACT_MASS>
246.121571696

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
24.51808688573654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-amino-3-carboxypropanamido)-4-methylpentanoic acid

> <ALOGPS_LOGP>
-2.80

> <JCHEM_LOGP>
-2.842509317776703

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9741182638762793

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0853450807161678

> <JCHEM_PKA_STRONGEST_BASIC>
8.433256619513225

> <JCHEM_POLAR_SURFACE_AREA>
129.71999999999997

> <JCHEM_REFRACTIVITY>
57.5037

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-amino-3-carboxypropanamido)-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011166

> <GENERIC_NAME>
L-beta-aspartyl-L-leucine

$$$$