Mrv1572004191603342D          

 26 23  0  0  1  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    4.0954    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.9526    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    3.2704    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0947    4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    4.9204    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   16.3815    3.6829    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.5237    3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  4  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 14 18  1  1  0  0  0
 18 15  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 23 17  1  0  0  0  0
 14 26  1  1  0  0  0
M  CHG  4  19  -1  21  -1  24   1  25   1
M  END
> <DATABASE_ID>
CHEM012519

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].[H][C@@](CCC([O-])=O)(N=C([O-])CCCCCCCCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H31NO5.2Na/c1-2-3-4-5-6-7-8-9-10-11-15(19)18-14(17(22)23)12-13-16(20)21;;/h14H,2-13H2,1H3,(H,18,19)(H,20,21)(H,22,23);;/q;2*+1/p-2/t14-;;/m0../s1

> <INCHI_KEY>
HWUINYGRRJTXGE-UTLKBRERSA-L

> <FORMULA>
C17H29NNa2O5

> <MOLECULAR_WEIGHT>
373.401

> <EXACT_MASS>
373.1841116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.0856046058108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
disodium (4S)-4-carboxy-4-[(1-oxidododecylidene)amino]butanoate

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.408242542333333

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.373935545464648

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6479957980548905

> <JCHEM_PKA_STRONGEST_BASIC>
1.4237121669541066

> <JCHEM_POLAR_SURFACE_AREA>
112.85000000000001

> <JCHEM_REFRACTIVITY>
108.67649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium (4S)-4-carboxy-4-[(1-oxidododecylidene)amino]butanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Disodium;(2S)-2-(dodecanoylamino)pentanedioate

> <CAS>
50622-20-3

$$$$