Mrv1652304062013392D          

 20 20  0  0  0  0            999 V2000
 2499.4171 2500.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.1318 2500.4923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.1318 2499.6671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.8528 2499.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.5676 2499.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.8528 2498.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.1380 2498.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.4233 2498.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.7085 2498.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.9938 2498.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.7085 2497.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.5676 2498.0285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.8467 2500.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.5614 2500.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.8467 2501.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.0302 2500.9864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2497.3629 2500.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.6177 2499.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.4426 2499.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.6974 2500.5014    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
 19 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063872

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N4O5/c12-7(1-2-9(16)17)10(18)15-8(11(19)20)3-6-4-13-5-14-6/h4-5,7-8H,1-3,12H2,(H,13,14)(H,15,18)(H,16,17)(H,19,20)/t7-,8-/m0/s1

> <INCHI_KEY>
HKTRDWYCAUTRRL-YUMQZZPRSA-N

> <FORMULA>
C11H16N4O5

> <MOLECULAR_WEIGHT>
284.272

> <EXACT_MASS>
284.112069631

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.257582553646603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-amino-4-{[(1S)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-3.02

> <JCHEM_LOGP>
-6.295436776091034

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8262667201548166

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0470626492816337

> <JCHEM_PKA_STRONGEST_BASIC>
8.455140494782723

> <JCHEM_POLAR_SURFACE_AREA>
158.4

> <JCHEM_REFRACTIVITY>
65.58109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-amino-4-{[(1S)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063872

> <GENERIC_NAME>
Glutamylhistidine

$$$$