Mrv0541 05311207092D          

 17 16  0  0  0  0            999 V2000
    5.7750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  6  0  0  0
 10  7  2  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
  7 13  1  4  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
  4 16  1  6  0  0  0
  5 17  1  6  0  0  0
M  CHG  1  12  -1
M  END
> <DATABASE_ID>
M2MDB001377

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/p-1/t4-,5+/m0/s1

> <INCHI_KEY>
VYZAGTDAHUIRQA-CRCLSJGQSA-M

> <FORMULA>
C8H13N2O5

> <MOLECULAR_WEIGHT>
217.1992

> <EXACT_MASS>
217.082446536

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
20.21424760527764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-{[(2S)-2-amino-1-hydroxypropylidene]amino}-4-carboxybutanoate

> <ALOGPS_LOGP>
-3.07

> <JCHEM_LOGP>
-3.1533435203467364

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.338746263260091

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5830483506904582

> <JCHEM_PKA_STRONGEST_BASIC>
9.569983232954911

> <JCHEM_POLAR_SURFACE_AREA>
136.04

> <JCHEM_REFRACTIVITY>
59.9439

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-{[(2S)-2-amino-1-hydroxypropylidene]amino}-4-carboxybutanoate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20574

> <GENERIC_NAME>
L-Ala-gamma-D-Glu

$$$$