Mrv1652304062013202D          

 17 17  0  0  0  0            999 V2000
 2499.9958 2501.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7107 2500.6135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.7107 2499.7880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4339 2499.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1488 2499.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4339 2498.5629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.7190 2498.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1488 2498.1491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4256 2501.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1406 2500.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4256 2501.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2812 2500.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5667 2501.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8522 2500.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8522 2499.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5666 2499.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2812 2499.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063759

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1

> <INCHI_KEY>
OMNVYXHOSHNURL-WPRPVWTQSA-N

> <FORMULA>
C12H16N2O3

> <MOLECULAR_WEIGHT>
236.271

> <EXACT_MASS>
236.116092383

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.413875526179744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-1.7233810246935486

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.594568815433352

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7932666605013536

> <JCHEM_PKA_STRONGEST_BASIC>
8.388615374601853

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
62.41370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063759

> <GENERIC_NAME>
Alanylphenylalanine

$$$$