Mrv0541 02241218512D          

 27 27  0  0  0  0            999 V2000
   -2.8493    0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933    0.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933    1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493    1.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890    1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890    0.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    0.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406    0.1578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845    0.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449   -0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316    0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933    0.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406    1.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801    1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317    1.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449   -0.8334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379   -0.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858   -1.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280   -0.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297   -1.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1876   -0.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB013079

> <DATABASE_NAME>
foodb

> <SMILES>
COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(O)=O)NCCC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)

> <INCHI_KEY>
HLIAVLHNDJUHFG-UHFFFAOYSA-N

> <FORMULA>
C20H30N2O5

> <MOLECULAR_WEIGHT>
378.4626

> <EXACT_MASS>
378.21547208

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.8467633208746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3,3-dimethylbutyl)amino]-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]propanoic acid

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
-0.08332551252345978

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.450348417285248

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.601769523678115

> <JCHEM_PKA_STRONGEST_BASIC>
9.224138396974931

> <JCHEM_POLAR_SURFACE_AREA>
104.73

> <JCHEM_REFRACTIVITY>
100.8901

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3,3-dimethylbutyl)amino]-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013079

> <GENERIC_NAME>
Neotame

$$$$