Mrv0541 02241222502D          

 12 11  0  0  1  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1914    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  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00991

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m1/s1

> <INCHI_KEY>
XUYPXLNMDZIRQH-ZCFIWIBFSA-N

> <FORMULA>
C7H13NO3S

> <MOLECULAR_WEIGHT>
191.248

> <EXACT_MASS>
191.061613977

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.446019728848825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-acetamido-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.10843633333333366

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.74609503889521

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.023634209549613

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1661318801485798

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
47.02980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-methionine, N-acetyl-

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00991

> <GENERIC_NAME>
N-acetyl-D-methionine

> <SYNONYMS>
(2R)-2-acetamido-4-(Methylsulfanyl)butanoate; (2R)-2-acetamido-4-(Methylsulfanyl)butanoic acid; (2R)-2-acetamido-4-(Methylsulphanyl)butanoate; (2R)-2-acetamido-4-(Methylsulphanyl)butanoic acid; (2R)-N-Acetylmethionine; (R)-N-Acetylmethionine

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