Mrv1909 11211903182D          

 15 14  0  0  0  0            999 V2000
    0.0000   -1.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -0.7683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    0.7599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4280    1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125   -1.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    1.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280    1.9874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.7558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    0.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420    0.7473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420    0.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057    0.0709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322   -1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4  2  1  1  0  0  0
  5 11  1  0  0  0  0
  6  1  2  0  0  0  0
  7  3  2  0  0  0  0
  8  5  2  0  0  0  0
  9  1  1  0  0  0  0
 10  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 13  3  1  0  0  0  0
  9 14  1  6  0  0  0
 15  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11876

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1

> <INCHI_KEY>
HJCMDXDYPOUFDY-WHFBIAKZSA-N

> <FORMULA>
C8H15N3O4

> <MOLECULAR_WEIGHT>
217.225

> <EXACT_MASS>
217.106255975

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.968532115692913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-4-carbamoylbutanoic acid

> <ALOGPS_LOGP>
-3.15

> <JCHEM_LOGP>
-4.5397143079645135

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.513398952678736

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.57161106927663

> <JCHEM_PKA_STRONGEST_BASIC>
8.388592136173589

> <JCHEM_POLAR_SURFACE_AREA>
135.51000000000002

> <JCHEM_REFRACTIVITY>
50.407300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[2-amino-2-({2-carboxy-1-[(1-carboxy-2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}-2-[(4-{[(4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11876

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Alanyl glutamine

> <SYNONYMS>
Alanyl glutamine; Alanyl-glutamine dipeptide; Alanylglutamine; L-Alanyl-L-glutamine; N(2)-L-Alanyl-L-glutamine

$$$$