Mrv1652306031609152D          

 23 22  0  0  0  0            999 V2000
   -0.9845    8.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883    8.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    7.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612    7.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    7.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    7.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7061    6.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5070    6.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790    6.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    6.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6256    5.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2824    7.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    5.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    5.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4816    6.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1977    5.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5112    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2528    6.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9985    5.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9689    4.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9392    8.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3121    8.0573    0.0000 O   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
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  2  0  0  0  0
 23 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045425

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCN(CCC(O)=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-14-19(15-12-17(20)21)16-13-18(22)23/h2-16H2,1H3,(H,20,21)(H,22,23)

> <INCHI_KEY>
XYYUAOIALFMRGY-UHFFFAOYSA-N

> <FORMULA>
C18H35NO4

> <MOLECULAR_WEIGHT>
329.481

> <EXACT_MASS>
329.256608611

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.649482637807125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2-carboxyethyl)(dodecyl)amino]propanoic acid

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
1.4200846474754323

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9464927024039103

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2427977563163104

> <JCHEM_PKA_STRONGEST_BASIC>
10.36253284333334

> <JCHEM_POLAR_SURFACE_AREA>
77.84

> <JCHEM_REFRACTIVITY>
92.23769999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2-carboxyethyl)(dodecyl)amino]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-(2-carboxyethyl)-N-dodecyl-β-alanine

> <CAS>
17066-08-9

$$$$