Mrv1652304062013262D          

 17 16  0  0  0  0            999 V2000
 2498.1130 2497.1292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2498.1130 2497.9534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8250 2498.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5387 2497.9534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8250 2499.1891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2498.1130 2499.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.3989 2499.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.6544 2499.6186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2497.3989 2498.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5387 2499.6023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2497.3989 2496.7157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2496.6850 2497.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.9692 2496.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.3989 2495.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8269 2496.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5408 2497.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8269 2495.8914    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  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  1  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063798

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H19N3O4/c1-3-5(2)8(10(16)17)13-9(15)6(11)4-7(12)14/h5-6,8H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t5-,6-,8-/m0/s1

> <INCHI_KEY>
MQLZLIYPFDIDMZ-HAFWLYHUSA-N

> <FORMULA>
C10H19N3O4

> <MOLECULAR_WEIGHT>
245.279

> <EXACT_MASS>
245.137556104

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.89479664351972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-methylpentanoic acid

> <ALOGPS_LOGP>
-2.66

> <JCHEM_LOGP>
-3.4963257965746064

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.545220451958972

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.71363182408048

> <JCHEM_PKA_STRONGEST_BASIC>
7.346798017511727

> <JCHEM_POLAR_SURFACE_AREA>
135.51

> <JCHEM_REFRACTIVITY>
59.2489

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063798

> <GENERIC_NAME>
Asparaginylisoleucine

$$$$