Mrv1652305062021442D          

 11 10  0  0  0  0            999 V2000
10013.719610013.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.003610013.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.289210013.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.574810013.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.858310013.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.289210012.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10014.435110013.5622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10015.148410013.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.863910013.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10015.148410012.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10014.435110014.3869    0.0000 N   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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  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  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109731

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO4/c1-11-5(8)3-2-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1

> <INCHI_KEY>
ZGEYCCHDTIDZAE-BYPYZUCNSA-N

> <FORMULA>
C6H11NO4

> <MOLECULAR_WEIGHT>
161.1558

> <EXACT_MASS>
161.068807845

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.51098772284789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-methoxy-5-oxopentanoic acid

> <ALOGPS_LOGP>
-2.86

> <JCHEM_LOGP>
-3.0484793149869387

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0167130287203867

> <JCHEM_PKA_STRONGEST_BASIC>
9.51087867661671

> <JCHEM_POLAR_SURFACE_AREA>
89.62

> <JCHEM_REFRACTIVITY>
36.0568

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-5-methoxy-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109731

> <GENERIC_NAME>
Glutamic acid gamma-methyl ester

$$$$