Mrv1652304062014102D          

 15 14  0  0  0  0            999 V2000
 2501.2710 2500.2931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.2710 2501.1184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9837 2501.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.6987 2501.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9837 2502.3576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.2710 2502.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5562 2502.3576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.6987 2502.7692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5542 2499.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.8394 2500.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.1244 2499.8813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.8394 2501.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9857 2499.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7008 2500.2931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9857 2499.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  9  1  0  0  0  0
  1 13  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  8  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064050

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13N3O5/c8-3(2-11)6(13)10-4(7(14)15)1-5(9)12/h3-4,11H,1-2,8H2,(H2,9,12)(H,10,13)(H,14,15)/t3-,4-/m0/s1

> <INCHI_KEY>
LTFSLKWFMWZEBD-IMJSIDKUSA-N

> <FORMULA>
C7H13N3O5

> <MOLECULAR_WEIGHT>
219.197

> <EXACT_MASS>
219.085520531

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.74540712522511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.46

> <JCHEM_LOGP>
-5.877624168712893

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.91677930124819

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3284817794396697

> <JCHEM_PKA_STRONGEST_BASIC>
7.84931661525536

> <JCHEM_POLAR_SURFACE_AREA>
155.73999999999998

> <JCHEM_REFRACTIVITY>
47.196000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064050

> <GENERIC_NAME>
Serylasparagine

$$$$