Mrv1652304062014262D          

 19 19  0  0  0  0            999 V2000
10009.132810009.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.848810009.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10010.562210009.3058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10011.275610009.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.988910009.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10011.275610010.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10008.420410009.7171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10007.706110009.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.993710009.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.706110008.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.420410010.5407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10009.132810008.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.562210008.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.277410008.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.277410007.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.992510006.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.707710007.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.707710008.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.992510008.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 13  1  6  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 15  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064144

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)[C@H](N)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O3/c1-9(2)12(15)13(17)16-11(14(18)19)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1

> <INCHI_KEY>
GJNDXQBALKCYSZ-RYUDHWBXSA-N

> <FORMULA>
C14H20N2O3

> <MOLECULAR_WEIGHT>
264.325

> <EXACT_MASS>
264.147392512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.570517231039403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-0.96

> <JCHEM_LOGP>
-0.8361738722473818

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.685584506695701

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.901299776959036

> <JCHEM_PKA_STRONGEST_BASIC>
8.514457933489979

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
71.40930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064144

> <GENERIC_NAME>
Valylphenylalanine

$$$$