Mrv1652304062013242D          

 24 24  0  0  0  0            999 V2000
 2500.0627 2501.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7775 2500.7232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.7775 2499.8978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4985 2499.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.2133 2499.9099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4985 2498.6728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.7837 2498.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0686 2498.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3537 2498.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.6410 2498.6728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2497.9262 2498.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.9262 2497.4336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1806 2498.6893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.2133 2498.2591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4923 2501.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.2071 2500.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4923 2501.9603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.2033 2499.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.9185 2500.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.9185 2499.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.6330 2499.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3473 2499.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3473 2500.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.6329 2501.1350    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 15  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 14  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  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 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 20 18  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB111778

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N5O4/c16-11(2-1-7-19-15(17)18)13(22)20-12(14(23)24)8-9-3-5-10(21)6-4-9/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m0/s1

> <INCHI_KEY>
XTWSWDJMIKUJDQ-RYUDHWBXSA-N

> <FORMULA>
C15H23N5O4

> <MOLECULAR_WEIGHT>
337.38

> <EXACT_MASS>
337.175004241

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.3552266575243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-3.09

> <JCHEM_LOGP>
-2.4840507296110528

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.516858412325957

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4400774939296723

> <JCHEM_PKA_STRONGEST_BASIC>
12.043758920285246

> <JCHEM_POLAR_SURFACE_AREA>
174.54999999999998

> <JCHEM_REFRACTIVITY>
97.82039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB111778

> <GENERIC_NAME>
Arginyltyrosine

$$$$