Mrv1652307272003222D          

 24 23  0  0  0  0            999 V2000
    0.3316    1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   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
    2.1047    0.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453    0.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887    2.5787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2482    2.5787    0.0000 H   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
    5.3329    2.2539    0.0000 H   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
    6.2609    1.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2609    2.6383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -0.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.6039    0.0000 H   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000678

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]OC(=O)C([H])([H])N([H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)

> <INCHI_KEY>
ZRQXMKMBBMNNQC-UHFFFAOYSA-N

> <FORMULA>
C7H13NO3

> <MOLECULAR_WEIGHT>
159.183

> <EXACT_MASS>
159.089543287

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.39546018458692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-methylbutanamido)acetic acid

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.10349465433333323

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.905941443928317

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.166378508060191

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7399347523033928

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
39.2237

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isovalerylglycine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000678

> <GENERIC_NAME>
Isovalerylglycine

> <SYNONYMS>
2-(3-methylbutanoylamino)ethanoate; 2-(3-methylbutanoylamino)ethanoic acid; Isovalerylglycine; N-Isovaleroylglycine; N-isovaleryl-glycine; [(3-methylbutanoyl)amino]acetate; [(3-methylbutanoyl)amino]acetic acid

$$$$