Mrv1652304202022002D          

 21 21  0  0  0  0            999 V2000
 2500.7103 2501.0256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2500.7103 2500.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4330 2499.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1474 2500.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4330 2498.9762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.7185 2498.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0041 2498.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2896 2498.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5752 2498.9762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2896 2497.7378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1474 2498.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9958 2501.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4247 2501.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1392 2501.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4247 2502.2621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2821 2501.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5677 2501.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8530 2501.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8530 2500.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5676 2499.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2821 2500.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB112370

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O5/c15-10(6-7-12(17)18)13(19)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1

> <INCHI_KEY>
XMBSYZWANAQXEV-QWRGUYRKSA-N

> <FORMULA>
C14H18N2O5

> <MOLECULAR_WEIGHT>
294.307

> <EXACT_MASS>
294.121571688

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.025179342121454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.24

> <JCHEM_LOGP>
-2.383198229413079

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.046167705998164

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.327845682831234

> <JCHEM_PKA_STRONGEST_BASIC>
8.449783585263736

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
73.20410000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutamylphenylalanine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB112370

> <GENERIC_NAME>
Glutamylphenylalanine

$$$$