Mrv1652304202019382D          

 22 22  0  0  0  0            999 V2000
 2498.4377 2500.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.1525 2499.9236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2499.1525 2499.0982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.8673 2498.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5820 2499.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.2968 2498.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0115 2499.0982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2502.7264 2498.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.4412 2499.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7264 2497.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0115 2499.9236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.8673 2497.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.8673 2500.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5820 2499.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.8673 2501.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2495.5786 2498.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.7226 2499.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.0082 2500.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.2939 2499.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.2938 2499.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.0081 2498.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.7226 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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 16  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011741

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O6/c15-10(13(19)20)5-6-12(18)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,18)(H,19,20)(H,21,22)/t10-,11-/m0/s1

> <INCHI_KEY>
VVLXCWVSSLFQDS-QWRGUYRKSA-N

> <FORMULA>
C14H18N2O6

> <MOLECULAR_WEIGHT>
310.3025

> <EXACT_MASS>
310.116486318

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.712770042978583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-2.473400292702985

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7091866061764747

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8059104149186425

> <JCHEM_PKA_STRONGEST_BASIC>
9.09673961530014

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
75.18500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011741

> <GENERIC_NAME>
Gamma-Glutamyltyrosine

$$$$