Mrv0541 03191306222D          

 13 12  0  0  0  0            999 V2000
   -3.6588    4.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443    5.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299    4.9250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5154    5.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009    4.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865    5.3375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6280    4.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425    5.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443    6.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865    6.1625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280    4.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732    5.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588    4.1000    0.0000 C   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
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025287

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O4/c1-4(10)6(11)9-3-2-5(8)7(12)13/h4-5,10H,2-3,8H2,1H3,(H,9,11)(H,12,13)/t4?,5-/m0/s1

> <INCHI_KEY>
BKHCIFAZUHUBPL-AKGZTFGVSA-N

> <FORMULA>
C7H14N2O4

> <MOLECULAR_WEIGHT>
190.1971

> <EXACT_MASS>
190.095356946

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.710476264736148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-(2-hydroxypropanamido)butanoic acid

> <ALOGPS_LOGP>
-3.01

> <JCHEM_LOGP>
-4.36430277010737

> <ALOGPS_LOGS>
-0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.475779000819223

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.147427520040742

> <JCHEM_PKA_STRONGEST_BASIC>
9.088697560739835

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
44.2038

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-(2-hydroxypropanamido)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid

> <CAS>
38710-35-9

$$$$