Mrv1652304062014252D          

 12 11  0  0  0  0            999 V2000
10027.991310028.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10028.708710028.5767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10029.423410028.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10030.138110028.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10030.852810028.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10030.138110029.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10027.277610028.5767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10026.561910028.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.848210028.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10026.561910027.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.277610029.4018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10027.991310027.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  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
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064137

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1

> <INCHI_KEY>
IOUPEELXVYPCPG-LURJTMIESA-N

> <FORMULA>
C7H14N2O3

> <MOLECULAR_WEIGHT>
174.2

> <EXACT_MASS>
174.100442319

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.70859814360833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S)-2-amino-3-methylbutanamido]acetic acid

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-3.0611909888375113

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.491418912809078

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.865079118607637

> <JCHEM_PKA_STRONGEST_BASIC>
8.514789988849243

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
42.2964

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-2-amino-3-methylbutanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064137

> <GENERIC_NAME>
Valylglycine

$$$$