7010531
  -OEChem-05302104282D

 38 37  0     1  0  0  0  0  0999 V2000
    6.3301   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  8  4  1  6  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  7  5  1  6  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  6  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
7010531

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
248

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADSjBgAQCCALAAAAIAAGQGAAAAAAAAAAAAIGIAAACQBIAgCAUAAAEFgCQAACIAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S)-2-[[(2S)-2-azaniumyl-3-methyl-butanoyl]amino]-3-methyl-pentanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S)-2-[[(2S)-2-ammonio-3-methyl-1-oxobutyl]amino]-3-methylpentanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>)-2-[[(2<I>S</I>)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylpentanoate

> <PUBCHEM_IUPAC_NAME>
(2S,3S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylpentanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S)-2-[[(2S)-2-azaniumyl-3-methyl-butanoyl]amino]-3-methyl-pentanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S)-2-[[(2S)-2-ammonio-3-methyl-butanoyl]amino]-3-methyl-valerate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H22N2O3/c1-5-7(4)9(11(15)16)13-10(14)8(12)6(2)3/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PNVLWFYAPWAQMU-CIUDSAMLSA-N

> <PUBCHEM_XLOGP3>
-1.5

> <PUBCHEM_EXACT_MASS>
230.16304257

> <PUBCHEM_MOLECULAR_FORMULA>
C11H22N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
230.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(C(=O)[O-])NC(=O)C(C(C)C)[NH3+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C)[C@@H](C(=O)[O-])NC(=O)[C@H](C(C)C)[NH3+]

> <PUBCHEM_CACTVS_TPSA>
96.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.16304257

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  4  6
7  5  6
6  12  6

$$$$
