Mrv0541 02241201492D          

 19 19  0  0  1  0            999 V2000
   13.4887   -8.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2338   -7.4410    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.7858   -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
   14.5928   -6.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8477   -7.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1449   -6.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  6  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
YMDB00302

> <DATABASE_NAME>
YMDB

> <SMILES>
C[NH2+]C(CCC1=NC=C(C[C@H](N)C(O)=O)N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N4O4/c1-13-8(11(18)19)2-3-9-14-5-6(15-9)4-7(12)10(16)17/h5,7-8,13H,2-4,12H2,1H3,(H,14,15)(H,16,17)(H,18,19)/p+1/t7-,8?/m0/s1

> <INCHI_KEY>
YBMOTEQVMANKGX-JAMMHHFISA-O

> <FORMULA>
C11H19N4O4

> <MOLECULAR_WEIGHT>
271.293

> <EXACT_MASS>
271.140630116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
27.905161848285083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-{5-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl}-1-carboxypropyl)(methyl)azanium

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-6.256054221514534

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.091107228921873

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4249838958401044

> <JCHEM_PKA_STRONGEST_BASIC>
10.592317287195943

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
77.33319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-{4-[(2S)-2-amino-2-carboxyethyl]-3H-imidazol-2-yl}-1-carboxypropyl)(methyl)azanium

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00302

> <GENERIC_NAME>
2-(3-Carboxy-3-(methylammonio)propyl)-L-histidine

> <SYNONYMS>
[3-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]]-1-carboxy- propyl]-methyl-ammonium; 1-carboxy-3-(L-histidin-2-yl)-N-methylpropan-1-aminium; 2-[3-carboxy-3-(methylammonio)propyl]-His; 2-[3-carboxy-3-(methylammonio)propyl]-histidine; 2-[3-Carboxy-3-(methylammonio)propyl]-L-histidine; EF-2 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine; Peptide 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine

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