Mrv1652312011717212D          

 21 21  0  0  0  0            999 V2000
 2498.0793 2500.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.7941 2499.9236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2498.7941 2499.0982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5109 2498.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.2257 2499.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9405 2498.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.6552 2499.0982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2502.3700 2498.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0847 2499.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3700 2497.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.6552 2499.9236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5109 2497.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5109 2500.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.2257 2499.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5109 2501.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.3649 2499.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.6505 2500.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.9361 2499.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.9360 2499.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.6504 2498.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.3649 2499.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000594

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1

> <INCHI_KEY>
XHHOHZPNYFQJKL-QWRGUYRKSA-N

> <FORMULA>
C14H18N2O5

> <MOLECULAR_WEIGHT>
294.3031

> <EXACT_MASS>
294.121571696

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.69671745990118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.15

> <JCHEM_LOGP>
-2.142298981941151

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.933234162481531

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8172405094101052

> <JCHEM_PKA_STRONGEST_BASIC>
9.312071601125322

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
73.20410000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamma-glutamylphenylalanine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000594

> <GENERIC_NAME>
Glutamylphenylalanine

> <SYNONYMS>
Gamma-glu-phe; Gamma-glutamylphenylalanine; H-gamma-glu-phe-oh; H-glu(phe-oh)-oh; L-gamma-glutamyl-l-phenylalanine; N-(gamma-l-glutamyl)phenylalanine; N-L-gamma-Glutamyl-3-phenyl-L-alanine; N-l-gamma-glutamyl-l-phenylalanine

$$$$