Mrv1652312081723442D          

 15 14  0  0  0  0            999 V2000
 2499.6425 2499.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3574 2500.2058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.0723 2499.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7875 2500.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5024 2499.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2173 2500.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5024 2498.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3574 2501.0315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9276 2500.2058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2124 2499.7941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2497.4975 2500.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7826 2499.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4975 2501.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2124 2498.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6425 2498.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  1  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003764

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
JZDHUJAFXGNDSB-WHFBIAKZSA-N

> <FORMULA>
C8H14N2O5

> <MOLECULAR_WEIGHT>
218.209

> <EXACT_MASS>
218.090271559

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.63967157955418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.36

> <JCHEM_LOGP>
-4.015328021361182

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.095796465151948

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.270408791507248

> <JCHEM_PKA_STRONGEST_BASIC>
8.449782306713761

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
48.585100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutamylalanine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003764

> <GENERIC_NAME>
Glutamylalanine

> <SYNONYMS>
a-Glutamylalanine; a-L-Glutamyl-L-alanine; alpha-Glutamylalanine; alpha-L-Glutamyl-L-alanine; Glu-ala; L-alpha-Glutamyl-L-amino acid; L-Glutamyl-L-alanine; n-l-alpha-glutamyl-L-alanine

$$$$