Mrv1652304062013182D          

 14 13  0  0  0  0            999 V2000
 2500.9882 2500.0105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2500.9882 2500.8357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7009 2501.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4158 2500.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7009 2502.0747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.9882 2502.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4158 2502.4863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.2716 2499.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5569 2500.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8419 2499.5987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5569 2500.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7029 2499.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4179 2500.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7029 2498.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063748

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13N3O4/c1-3(8)6(12)10-4(7(13)14)2-5(9)11/h3-4H,2,8H2,1H3,(H2,9,11)(H,10,12)(H,13,14)/t3-,4-/m0/s1

> <INCHI_KEY>
CCUAQNUWXLYFRA-IMJSIDKUSA-N

> <FORMULA>
C7H13N3O4

> <MOLECULAR_WEIGHT>
203.198

> <EXACT_MASS>
203.090605911

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.687755197506945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-3-carbamoylpropanoic acid

> <ALOGPS_LOGP>
-3.14

> <JCHEM_LOGP>
-4.828349940991477

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.133800036730772

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4760338658552907

> <JCHEM_PKA_STRONGEST_BASIC>
8.388532000824876

> <JCHEM_POLAR_SURFACE_AREA>
135.51000000000002

> <JCHEM_REFRACTIVITY>
45.65230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-3-carbamoylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063748

> <GENERIC_NAME>
Alanylasparagine

$$$$