Mrv1652309272007352D          

  9  8  0  0  1  0            999 V2000
    5.2224   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.3341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935   -0.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  5  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  6  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4364

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1

> <INCHI_KEY>
AGPKZVBTJJNPAG-WHFBIAKZSA-N

> <FORMULA>
C6H13NO2

> <MOLECULAR_WEIGHT>
131.1729

> <EXACT_MASS>
131.094628665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.11454343235902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.73

> <JCHEM_LOGP>
-1.5084066056000942

> <ALOGPS_LOGS>
-0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7913082723326537

> <JCHEM_PKA_STRONGEST_BASIC>
9.591345628135606

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
34.093900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-isoleucine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4364

> <NAME>
L-Isoleucine

> <CAS>
73-32-5

> <SYNONYMS>
(2S,3S)-2-amino-3-methyl-Pentanoate; (2S,3S)-2-amino-3-methyl-Pentanoic acid; (2S,3S)-2-Amino-3-methylpentanoate; (2S,3S)-2-Amino-3-methylpentanoic acid; (2S,3S)-a-Amino-b-methyl-N-valerate; (2S,3S)-a-Amino-b-methyl-N-valeric acid; (2S,3S)-a-Amino-b-methylvalerate; (2S,3S)-a-Amino-b-methylvaleric acid; (2S,3S)-alph-Amino-beta-methylvalerate; (2S,3S)-alph-Amino-beta-methylvaleric acid; (2S,3S)-alpha-Amino-beta-merthyl-N-valerate; (2S,3S)-alpha-Amino-beta-merthyl-N-valeric acid; (2S,3S)-alpha-Amino-beta-merthylvalerate; (2S,3S)-alpha-Amino-beta-merthylvaleric acid; (2S,3S)-alpha-Amino-beta-methyl-N-valerate; (2S,3S)-alpha-Amino-beta-methyl-N-valeric acid; (2S,3S)-alpha-Amino-beta-methylvalerate; (2S,3S)-alpha-Amino-beta-methylvaleric acid; (S)-Isoleucine; (S,S)-Isoleucine; 2-Amino-3-methylpentanoate; 2-Amino-3-methylpentanoic acid; 2-Amino-3-methylvalerate; 2-Amino-3-methylvaleric acid; 2S,3S-Isoleucine; alpha-amino-beta-methylvaleric acid; Erythro-L-Isoleucine; I; Ile; Iso-leucine; Isoleucine; L-(+)-Isoleucine; L-Ile; [S-(R*,R*)]-2-Amino-3-methylpentanoate; [S-(R*,R*)]-2-Amino-3-methylpentanoic acid; α-amino-β-methylvaleric acid

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Household Toxin; Animal Toxin; Natural Compound; Supplement; Amino Acid, Essential

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