Mrv1652304062014102D          

 16 15  0  0  0  0            999 V2000
 2502.3014 2502.2032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2502.3014 2501.3777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0245 2500.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7373 2501.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0245 2500.1529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2502.3096 2499.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.5948 2500.1529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7373 2499.7393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.5866 2502.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.8718 2502.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.1570 2502.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.4421 2502.2032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.1570 2503.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0163 2502.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7311 2502.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0163 2503.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  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
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064053

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N3O5/c9-4(3-12)7(14)11-5(8(15)16)1-2-6(10)13/h4-5,12H,1-3,9H2,(H2,10,13)(H,11,14)(H,15,16)/t4-,5-/m0/s1

> <INCHI_KEY>
UJTZHGHXJKIAOS-WHFBIAKZSA-N

> <FORMULA>
C8H15N3O5

> <MOLECULAR_WEIGHT>
233.224

> <EXACT_MASS>
233.101170595

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.901211508672766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-carbamoylbutanoic acid

> <ALOGPS_LOGP>
-3.47

> <JCHEM_LOGP>
-5.588552860821955

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.278245473326706

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.426630989689509

> <JCHEM_PKA_STRONGEST_BASIC>
7.849346957400842

> <JCHEM_POLAR_SURFACE_AREA>
155.73999999999998

> <JCHEM_REFRACTIVITY>
51.95100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-carbamoylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064053

> <GENERIC_NAME>
Serylglutamine

$$$$