Mrv1652304062014162D          

 20 20  0  0  0  0            999 V2000
10009.133410009.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.848810009.7161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10010.561510009.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10011.274310009.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.987010009.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10011.274310010.5390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10008.421610009.7161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10007.707910009.3052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10006.996210009.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.707910008.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10008.421610010.5390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10009.133410008.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.561510008.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.276110008.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.276110007.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.990610006.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.705110007.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.705110008.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.990610008.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.419610006.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  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
  3 13  1  6  0  0  0
 13 14  1  0  0  0  0
 15 16  1  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
 14 15  2  0  0  0  0
 19 14  1  0  0  0  0
  8 10  1  6  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064087

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O5/c1-7(16)11(14)12(18)15-10(13(19)20)6-8-2-4-9(17)5-3-8/h2-5,7,10-11,16-17H,6,14H2,1H3,(H,15,18)(H,19,20)/t7-,10+,11+/m1/s1

> <INCHI_KEY>
WCRFXRIWBFRZBR-GGVZMXCHSA-N

> <FORMULA>
C13H18N2O5

> <MOLECULAR_WEIGHT>
282.296

> <EXACT_MASS>
282.121571688

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.413794299912816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.14

> <JCHEM_LOGP>
-2.6588150332794624

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.51578556193501

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4300474377247188

> <JCHEM_PKA_STRONGEST_BASIC>
7.910931948590139

> <JCHEM_POLAR_SURFACE_AREA>
132.88

> <JCHEM_REFRACTIVITY>
70.35710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.13e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064087

> <GENERIC_NAME>
Threonyltyrosine

$$$$