Mrv1652309042000342D          

 12 11  0  0  1  0            999 V2000
    0.3562    0.0001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3562   -0.4092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0687   -0.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562    0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -1.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687   -1.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600    1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914    0.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851   -0.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  3  8  2  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00368

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5+/m0/s1

> <INCHI_KEY>
RNQHMTFBUSSBJQ-CRCLSJGQSA-N

> <FORMULA>
C7H12O5

> <MOLECULAR_WEIGHT>
176.1672

> <EXACT_MASS>
176.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.470268701415307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2-hydroxy-3-(propan-2-yl)butanedioic acid

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
0.1609326116666665

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.519667331107795

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6770578154838125

> <JCHEM_PKA_STRONGEST_BASIC>
-4.015599488752675

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
38.5993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-3-isopropylmalic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00368

> <GENERIC_NAME>
3-Isopropylmalate

> <SYNONYMS>
(2R,3S)-2-hydroxy-3-(propan-2-yl)butanedioate; (2R,3S)-2-hydroxy-3-(propan-2-yl)butanedioic acid; (2R,3S)-2-hydroxy-3-isopropylsuccinate; (2R,3S)-2-hydroxy-3-isopropylsuccinic acid; (2R,3S)-3-carboxy-2-hydroxy-4-methylpentanoate; (2R,3S)-3-carboxy-2-hydroxy-4-methylpentanoic acid; (2R,3S)-3-Isopropylmalate; (2R,3S)-3-isopropylmalic acid; 2-D-threo-Hydroxy-3-carboxy-isocaproate; 2-D-threo-Hydroxy-3-carboxy-isocaproic acid; 2-D-threo-hydroxy-3-carboxyisocaproate; 2-D-threo-hydroxy-3-carboxyisocaproic acid; 3-3-isopropylmalic acid; 3-Carboxy-2-hydroxy-4-methylpentanoate; 3-Carboxy-2-hydroxy-4-methylpentanoic acid; 3-Isopropylmalate; IPM

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