Mrv1652304062013402D          

 17 17  0  0  0  0            999 V2000
 2500.7508 2500.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0359 2500.8449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2499.3148 2500.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5998 2500.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8787 2500.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1638 2500.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8787 2499.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0359 2501.6704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4657 2500.8449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1212 2499.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8361 2499.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1212 2500.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7336 2499.5959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0662 2499.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3211 2498.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.1461 2498.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4010 2499.1109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 17 10  1  6  0  0  0
  1 13  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063876

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O5/c11-6(3-4-8(13)14)9(15)12-5-1-2-7(12)10(16)17/h6-7H,1-5,11H2,(H,13,14)(H,16,17)/t6-,7-/m0/s1

> <INCHI_KEY>
YBTCBQBIJKGSJP-BQBZGAKWSA-N

> <FORMULA>
C10H16N2O5

> <MOLECULAR_WEIGHT>
244.247

> <EXACT_MASS>
244.105921623

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.613267525069777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-3.20

> <JCHEM_LOGP>
-3.738591569758576

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.109796254781535

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2940542176131364

> <JCHEM_PKA_STRONGEST_BASIC>
8.442670147965806

> <JCHEM_POLAR_SURFACE_AREA>
120.92999999999999

> <JCHEM_REFRACTIVITY>
56.274200000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063876

> <GENERIC_NAME>
Glutamylproline

$$$$