Mrv1652309042000042D          

 10  9  0  0  1  0            999 V2000
   -2.1434   -0.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 10  2  2  0  0  0  0
  3  8  2  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  5  9  1  1  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4319

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1

> <INCHI_KEY>
ZDXPYRJPNDTMRX-VKHMYHEASA-N

> <FORMULA>
C5H10N2O3

> <MOLECULAR_WEIGHT>
146.1445

> <EXACT_MASS>
146.069142196

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.868279050213307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-carbamoylbutanoic acid

> <ALOGPS_LOGP>
-3.32

> <JCHEM_LOGP>
-4.001133405103188

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.24489083303041

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.14714261629068

> <JCHEM_PKA_STRONGEST_BASIC>
9.312090619392574

> <JCHEM_POLAR_SURFACE_AREA>
106.41

> <JCHEM_REFRACTIVITY>
33.1099

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-glutamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4319

> <NAME>
L-Glutamine

> <CAS>
56-85-9

> <SYNONYMS>
(2S)-2,5-diamino-5-oxopentanoate; (2S)-2,5-diamino-5-oxopentanoic acid; (2S)-2-amino-4-carbamoylbutanoate; (2S)-2-amino-4-carbamoylbutanoic acid; (S)-2,5-Diamino-5-oxopentanoate; (S)-2,5-Diamino-5-oxopentanoic acid; 2-Aminoglutaramic acid; Cebrogen; Earthlink Science Glutamine Chews Chocolate; gamma-Glutamine; Glavamin; Glumin; Glutamic acid 5-amide; Glutamic acid amide; Glutamine; Glutamine Express; Glutamine Fuel Mega; Glutamine fuel powder; L-(+)-Glutamine; L-2-Aminoglutaramic acid; L-2-Aminoglutaramidic acid; L-Glutamic acid 5-amide; L-Glutamic acid gamma-amide; L-glutamic acid γ-amide; L-Glutamid; L-Glutamide; L-Glutamin; L-Glutamine Power; L-Glutaminsaeure-5-amid; L-Glutaminsäure-5-amid; Levoglutamid; Levoglutamida; Levoglutamide; Levoglutamidum; Levoglutamina; NutreStore; Polyglutamine; Q; Stimulina

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Household Toxin; Animal Toxin; Natural Compound; Supplement; Non-Essential Amino Acid

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