Mrv1652304062013562D          

 17 16  0  0  0  0            999 V2000
10006.074210005.0863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10006.074210005.9118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10006.785510006.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.500810005.9118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.785510007.1508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10006.074210007.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.359210007.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.644710007.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.359210006.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.500810007.5611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10005.359210004.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.644710005.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.927810004.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.644710005.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.787610004.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.502910005.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.787610003.8496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  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>
HMDB0028933

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t9-,10-/m0/s1

> <INCHI_KEY>
LCPYQJIKPJDLLB-UWVGGRQHSA-N

> <FORMULA>
C12H24N2O3

> <MOLECULAR_WEIGHT>
244.335

> <EXACT_MASS>
244.178692641

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
27.291906709960234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-methylpentanoic acid

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-0.8719565311541982

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.051764238137359

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.110579519711704

> <JCHEM_PKA_STRONGEST_BASIC>
8.432618790037914

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
65.14189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
leucyl-leucine

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0028933

> <GENERIC_NAME>
Leucylleucine

> <SYNONYMS>
L-L Dipeptide; L-Leucyl-L-Leucine; Leu-Leu; Leucine Leucine dipeptide; Leucine-Leucine dipeptide; Leucylleucine; LL dipeptide

$$$$