Mrv1572004191601502D          

 14 13  0  0  1  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1118   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  5  8  1  6  0  0  0
  9  4  1  4  0  0  0
  9  7  2  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  1  1  0  0  0  0
 13  3  1  0  0  0  0
  5 14  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM006459

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O3S/c1-13-3-2-5(8)7(12)9-4-6(10)11/h5H,2-4,8H2,1H3,(H,9,12)(H,10,11)/t5-/m0/s1

> <INCHI_KEY>
QXOHLNCNYLGICT-YFKPBYRVSA-N

> <FORMULA>
C7H14N2O3S

> <MOLECULAR_WEIGHT>
206.26

> <EXACT_MASS>
206.072513493

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.338940614138444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2S)-2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}acetic acid

> <ALOGPS_LOGP>
-1.97

> <JCHEM_LOGP>
-2.6858900936249075

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.386976834365255

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4481014747473964

> <JCHEM_PKA_STRONGEST_BASIC>
9.589115098282369

> <JCHEM_POLAR_SURFACE_AREA>
95.91

> <JCHEM_REFRACTIVITY>
50.9112

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S)-2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
L-METHIONYLGLYCINE

> <CAS>
14486-03-4

$$$$