Mrv1652304062014102D          

 12 11  0  0  0  0            999 V2000
 2499.6543 2499.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9396 2499.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2249 2499.0912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2497.5099 2499.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7952 2499.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5099 2500.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2249 2498.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3690 2499.5028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.0840 2499.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7987 2499.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3690 2500.3282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6543 2498.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  1  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064048

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O4/c1-3(6(11)12)8-5(10)4(7)2-9/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m0/s1

> <INCHI_KEY>
SSJMZMUVNKEENT-IMJSIDKUSA-N

> <FORMULA>
C6H12N2O4

> <MOLECULAR_WEIGHT>
176.172

> <EXACT_MASS>
176.079706874

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.725301747579287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.09

> <JCHEM_LOGP>
-4.4280123780139915

> <ALOGPS_LOGS>
-0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.502647116596503

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.513383893190573

> <JCHEM_PKA_STRONGEST_BASIC>
7.849357545074952

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
39.3384

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064048

> <GENERIC_NAME>
Serylalanine

$$$$