Mrv1652304062014272D          

 20 20  0  0  0  0            999 V2000
10000.839010001.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.554410001.4228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.267210001.0118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.980010001.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.692810001.0118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.980010002.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.127210001.4228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.413510001.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.701710001.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.413510000.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.127210002.2457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.839010000.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.267210000.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9818 9999.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.4110 9999.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.696410000.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.1254 9998.5384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.4110 9998.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6964 9998.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9818 9998.9512    0.0000 C   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
  8 10  1  0  0  0  0
  3 13  1  6  0  0  0
 13 14  1  0  0  0  0
 16 14  1  0  0  0  0
 15 16  2  0  0  0  0
 14 20  2  0  0  0  0
 18 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064149

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)/t11-,12-/m0/s1

> <INCHI_KEY>
VEYJKJORLPYVLO-RYUDHWBXSA-N

> <FORMULA>
C14H20N2O4

> <MOLECULAR_WEIGHT>
280.324

> <EXACT_MASS>
280.142307132

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.530038870359455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-1.1394109782384205

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.546934336836463

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.608453569014388

> <JCHEM_PKA_STRONGEST_BASIC>
8.472127238949136

> <JCHEM_POLAR_SURFACE_AREA>
112.64999999999999

> <JCHEM_REFRACTIVITY>
73.39020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064149

> <GENERIC_NAME>
Valyltyrosine

$$$$