Mrv1652303032020272D          

 22 22  0  0  0  0            999 V2000
 2500.1774 2501.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.8923 2500.8483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.8923 2500.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.6133 2499.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3282 2500.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.6133 2498.7978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.8984 2498.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.1836 2498.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.4687 2498.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.7539 2498.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.4687 2497.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3282 2498.3841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.6071 2501.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3220 2500.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.6071 2502.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.3159 2499.6091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.4621 2500.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.7478 2501.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.0332 2500.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.0332 2500.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.7477 2499.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.4621 2500.0228    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  2  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  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>
CHEM025894

> <DATABASE_NAME>
chemdb

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

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

> <INCHI_KEY>
YSWHPLCDIMUKFE-QWRGUYRKSA-N

> <FORMULA>
C14H18N2O6

> <MOLECULAR_WEIGHT>
310.306

> <EXACT_MASS>
310.116486308

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.553704790560225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.36

> <JCHEM_LOGP>
-2.7174016991533407

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.960805191352627

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.165447731298546

> <JCHEM_PKA_STRONGEST_BASIC>
8.413060628824018

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
75.18500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.30e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glutamyltyrosine

$$$$