Mrv1652312091700132D          

 15 14  0  0  0  0            999 V2000
 2498.9276 2500.2058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6425 2499.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3574 2500.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0723 2499.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7875 2500.2058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2502.5023 2499.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2172 2500.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5023 2498.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7875 2501.0315    0.0000 N   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
 2498.2123 2499.7940    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 2499.7940    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
 2498.2123 2498.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  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  9  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00691

> <DATABASE_NAME>
YMDB

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

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

> <INCHI_KEY>
WQXXXVRAFAKQJM-WHFBIAKZSA-N

> <FORMULA>
C8H14N2O5

> <MOLECULAR_WEIGHT>
218.2072

> <EXACT_MASS>
218.090271568

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.935963393730972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.36

> <JCHEM_LOGP>
-3.8159177947397183

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.825455393275773

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9295800715632931

> <JCHEM_PKA_STRONGEST_BASIC>
9.312086881878784

> <JCHEM_POLAR_SURFACE_AREA>
129.71999999999997

> <JCHEM_REFRACTIVITY>
48.58510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
g-glu-ala

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00691

> <GENERIC_NAME>
L-gamma-Glutamyl-L-alanine

> <SYNONYMS>
(5-L-Glutamyl)-L-amino acid; 5-L-glutamylalanine; g-Glu-Ala; g-Glutamylalanine; g-L-Glutamyl-L-alanine; gamma-Gln-Ala; gamma-Glu-Ala; gamma-Glutamylalanine; gamma-L-Glutamyl-L-alanine; L-gamma-Glutamyl-L-amino acid; N-L-gamma-glutamyl-L-alanine

$$$$