Mrv0541 03191306212D          

 11 10  0  0  0  0            999 V2000
   -4.0857    5.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712    6.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568    5.8536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    6.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    5.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134    6.2661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2011    5.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712    7.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134    7.0911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011    5.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  2  0  0  0  0
  6 10  1  6  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025286

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1

> <INCHI_KEY>
YLZRFVZUZIJABA-YFKPBYRVSA-N

> <FORMULA>
C6H12N2O3

> <MOLECULAR_WEIGHT>
160.1711

> <EXACT_MASS>
160.08479226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.999397136328248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-acetamidobutanoic acid

> <ALOGPS_LOGP>
-2.91

> <JCHEM_LOGP>
-4.115585064887252

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.840793497889415

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.259668390690315

> <JCHEM_PKA_STRONGEST_BASIC>
9.088717561186465

> <JCHEM_POLAR_SURFACE_AREA>
92.42

> <JCHEM_REFRACTIVITY>
38.0077

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-gamma-acetyldiaminobutyrate

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Acetamido-2-aminobutanoic acid

> <CAS>
1190-46-1

$$$$