2-Methylbutyryl CoA.mol
  Mrv0541 02231219252D          

 17 16  0  0  0  0            999 V2000
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
  5  8  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002194

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO6S/c1-5(11)10-6(8(13)14)4-17-3-2-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/t6-/m0/s1

> <INCHI_KEY>
AHFWWWFNCBRMIV-LURJTMIESA-N

> <FORMULA>
C9H13NO6S

> <MOLECULAR_WEIGHT>
263.268

> <EXACT_MASS>
263.046357843

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
24.811188577232805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(2R)-2-carboxy-2-acetamidoethyl]sulfanyl}-2-oxobutanoic acid

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.4238657843333333

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6571309871466933

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.733182860027261

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4948381328586549

> <JCHEM_POLAR_SURFACE_AREA>
120.77000000000001

> <JCHEM_REFRACTIVITY>
58.49760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(2R)-2-carboxy-2-acetamidoethyl]sulfanyl}-2-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002194

> <GENERIC_NAME>
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine

> <SYNONYMS>
(R)-4-(2-acetamido-2-carboxyethylthio)-2-oxobutanoate; (R)-4-(2-acetamido-2-carboxyethylthio)-2-oxobutanoic acid; NAc-OCPC

$$$$