Mrv1652304062013382D          

 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
 2498.7232 2498.8143    0.0000 N   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 2500.8476    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>
BMDB0063862

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N3O5/c15-10(5-6-12(16)19)13(20)17-11(14(21)22)7-8-1-3-9(18)4-2-8/h1-4,10-11,18H,5-7,15H2,(H2,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1

> <INCHI_KEY>
KGNSGRRALVIRGR-QWRGUYRKSA-N

> <FORMULA>
C14H19N3O5

> <MOLECULAR_WEIGHT>
309.322

> <EXACT_MASS>
309.132470724

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.886695008368832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.61

> <JCHEM_LOGP>
-3.187414139839899

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.52686408134017

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.421033194285964

> <JCHEM_PKA_STRONGEST_BASIC>
8.203361956183185

> <JCHEM_POLAR_SURFACE_AREA>
155.73999999999998

> <JCHEM_REFRACTIVITY>
77.00720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063862

> <GENERIC_NAME>
Glutaminyltyrosine

$$$$