Mrv1652309272007472D          

  8  7  0  0  0  0            999 V2000
    0.7145    0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.1344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4370

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1

> <INCHI_KEY>
KZSNJWFQEVHDMF-BYPYZUCNSA-N

> <FORMULA>
C5H11NO2

> <MOLECULAR_WEIGHT>
117.1463

> <EXACT_MASS>
117.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.191412403732404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-methylbutanoic acid

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-1.953136464200883

> <ALOGPS_LOGS>
0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7172733818557755

> <JCHEM_PKA_STRONGEST_BASIC>
9.599176382928611

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
29.4929

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-valine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4370

> <NAME>
L-Valine

> <CAS>
72-18-4

> <SYNONYMS>
(2S)-2-Amino-3-methylbutanoate; (2S)-2-Amino-3-methylbutanoic acid; (S)-2-amino-3-methyl-Butanoate; (S)-2-amino-3-methyl-Butanoic acid; (S)-2-Amino-3-methylbutanoate; (S)-2-Amino-3-methylbutanoic acid; (S)-2-Amino-3-methylbutyrate; (S)-2-Amino-3-methylbutyric acid; (S)-a-Amino-b-methylbutyrate; (S)-a-Amino-b-methylbutyric acid; (S)-alpha-Amino-beta-methylbutyrate; (S)-alpha-Amino-beta-methylbutyric acid; (S)-Valine; 2-Amino-3-methylbutanoate; 2-Amino-3-methylbutanoic acid; 2-Amino-3-methylbutyrate; 2-Amino-3-methylbutyric acid; L-(+)-a-Aminoisovalerate; L-(+)-a-Aminoisovaleric acid; L-(+)-alpha-Aminoisovalerate; L-(+)-alpha-Aminoisovaleric acid; L-a-Amino-b-methylbutyrate; L-a-Amino-b-methylbutyric acid; L-alpha-Amino-beta-methylbutyrate; L-alpha-Amino-beta-methylbutyric acid; Val; Valine

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

$$$$