Mrv1652304062014282D          

 20 20  0  0  0  0            999 V2000
 2497.0108 2499.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.7252 2498.8992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2497.7252 2498.0742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.4397 2497.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.1542 2498.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.8687 2497.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5832 2498.0742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.2977 2497.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0121 2498.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.2977 2496.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5832 2498.8992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.4397 2496.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.4397 2499.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.1542 2498.8992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.4397 2500.1358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2495.6243 2499.3931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2494.9573 2498.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.2121 2498.1243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2496.0366 2498.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.2913 2498.9084    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  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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  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>
BMDB0064156

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
PXVCMZCJAUJLJP-YUMQZZPRSA-N

> <FORMULA>
C11H16N4O5

> <MOLECULAR_WEIGHT>
284.272

> <EXACT_MASS>
284.112069631

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.395873732937652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.00

> <JCHEM_LOGP>
-6.52015831301296

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.5952982122712127

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6672222021466663

> <JCHEM_PKA_STRONGEST_BASIC>
9.312725670066634

> <JCHEM_POLAR_SURFACE_AREA>
158.4

> <JCHEM_REFRACTIVITY>
65.58109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064156

> <GENERIC_NAME>
gamma-Glutamylhistidine

$$$$