Mrv0541 02231220282D          

 19 18  0  0  1  0            999 V2000
   16.8298   -5.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9730   -3.1803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2574   -4.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9720   -5.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8308   -4.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1164   -5.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5441   -4.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6864   -3.1803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6875   -4.4177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4009   -4.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1151   -4.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6864   -4.0053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2586   -4.4177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8298   -4.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2586   -5.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9730   -4.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9720   -4.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4019   -4.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1164   -4.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
 13  7  1  6  0  0  0
  7 14  1  0  0  0  0
 12  8  1  1  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0005766

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N3O6/c1-5(9(17)12-4-8(15)16)13-7(14)3-2-6(11)10(18)19/h5-6H,2-4,11H2,1H3,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1

> <INCHI_KEY>
RPVCUZZJCXVVDW-WDSKDSINSA-N

> <FORMULA>
C10H17N3O6

> <MOLECULAR_WEIGHT>
275.2585

> <EXACT_MASS>
275.111735291

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
26.164615611337396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-3.24

> <JCHEM_LOGP>
-4.931227244130837

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.761374017694065

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9615229574864887

> <JCHEM_PKA_STRONGEST_BASIC>
9.311634524386509

> <JCHEM_POLAR_SURFACE_AREA>
158.82000000000002

> <JCHEM_REFRACTIVITY>
61.38860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamma-glutamyl-alanyl-glycine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005766

> <GENERIC_NAME>
Norophthalmic acid

> <SYNONYMS>
Gamma-glu-ala-GLY; Gamma-glutamyl-alanyl-glycine; Norophthalamic acid

$$$$