Mrv0541 02231220282D          

 18 18  0  0  1  0            999 V2000
   11.9479  -10.2137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8616   -9.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6153   -9.0575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1674   -9.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7548  -10.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3348  -10.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0904  -11.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9109  -11.2251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3958  -10.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2464  -11.9788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0669  -12.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4026  -12.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518  -11.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3724  -11.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8572  -10.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6777  -10.9026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0602   -9.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2163  -10.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  2  0  0  0  0
 18  9  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0005767

> <DATABASE_NAME>
bmdb

> <SMILES>
CN1C=NC=C1C[C@H](NC(=O)CCCN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N4O3/c1-15-7-13-6-8(15)5-9(11(17)18)14-10(16)3-2-4-12/h6-7,9H,2-5,12H2,1H3,(H,14,16)(H,17,18)/t9-/m0/s1

> <INCHI_KEY>
HXBKNURIXGGFCX-VIFPVBQESA-N

> <FORMULA>
C11H18N4O3

> <MOLECULAR_WEIGHT>
254.2856

> <EXACT_MASS>
254.137890462

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.236386430304282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(4-aminobutanamido)-3-(1-methyl-1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-2.78

> <JCHEM_LOGP>
-3.979975149409272

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.868423390861945

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5181907166805684

> <JCHEM_PKA_STRONGEST_BASIC>
9.99104393457487

> <JCHEM_POLAR_SURFACE_AREA>
110.24

> <JCHEM_REFRACTIVITY>
65.21360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(4-aminobutanamido)-3-(3-methylimidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005767

> <GENERIC_NAME>
Homoanserine

> <SYNONYMS>
L-N-(4-aminobutyryl)-3-methyl-Histidine; N-(4-amino-1-oxobutyl)-3-methyl-L-Histidine; N-(4-aminobutyryl)-1-methyl-Imidazole-5-alanine

$$$$