Mrv0541 02241201492D          

 18 18  0  0  1  0            999 V2000
   13.7856   -6.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5309   -6.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0830   -5.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8280   -4.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3125   -3.9780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8280   -3.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0434   -3.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0434   -4.3905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3760   -3.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6224   -3.4160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9549   -2.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0411   -2.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2013   -3.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5361   -4.2367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5925   -6.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8472   -7.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1447   -6.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2334   -7.4405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  6  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18  1  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00017

> <DATABASE_NAME>
YMDB

> <SMILES>
NC(CCC1=NC=C(C[C@H](N)C(O)=O)N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N4O4/c11-6(9(15)16)1-2-8-13-4-5(14-8)3-7(12)10(17)18/h4,6-7H,1-3,11-12H2,(H,13,14)(H,15,16)(H,17,18)/t6?,7-/m0/s1

> <INCHI_KEY>
CJCSNWWKPUXVRD-MLWJPKLSSA-N

> <FORMULA>
C10H16N4O4

> <MOLECULAR_WEIGHT>
256.2584

> <EXACT_MASS>
256.11715502

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
25.5437504836479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-{5-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl}butanoic acid

> <ALOGPS_LOGP>
-4.08

> <JCHEM_LOGP>
-6.493360252363875

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.232660542859342

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.629480153597954

> <JCHEM_PKA_STRONGEST_BASIC>
9.77576919184479

> <JCHEM_POLAR_SURFACE_AREA>
155.32

> <JCHEM_REFRACTIVITY>
61.1437

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-{4-[(2S)-2-amino-2-carboxyethyl]-3H-imidazol-2-yl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00017

> <GENERIC_NAME>
2-(3-Carboxy-3-aminopropyl)-L-histidine

> <SYNONYMS>
2-(3-amino-3-carboxypropyl)-L-histidine; 2-(3-Carboxy-3-aminopropyl)-L-histidine; 2-amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoate; 2-amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoic acid

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