Mrv1652304062013392D          

 14 13  0  0  0  0            999 V2000
 2500.3574 2500.2058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2499.6425 2499.7941    0.0000 C   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  0  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
 2499.6425 2498.9684    0.0000 O   0  0  0  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
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  1  0  0  0
  2  3  1  0  0  0  0
  2  8  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  7  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063871

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O5/c8-4(1-2-5(10)11)7(14)9-3-6(12)13/h4H,1-3,8H2,(H,9,14)(H,10,11)(H,12,13)/t4-/m0/s1

> <INCHI_KEY>
LSPKYLAFTPBWIL-BYPYZUCNSA-N

> <FORMULA>
C7H12N2O5

> <MOLECULAR_WEIGHT>
204.182

> <EXACT_MASS>
204.074621494

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.98299017102797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-amino-4-[(carboxymethyl)carbamoyl]butanoic acid

> <ALOGPS_LOGP>
-3.43

> <JCHEM_LOGP>
-4.614979712690758

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.0151674594048865

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.203271920742011

> <JCHEM_PKA_STRONGEST_BASIC>
8.450110623529392

> <JCHEM_POLAR_SURFACE_AREA>
129.72000000000003

> <JCHEM_REFRACTIVITY>
44.09120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-amino-4-(carboxymethylcarbamoyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063871

> <GENERIC_NAME>
Glutamylglycine

$$$$