107475
  -OEChem-05302104202D

 35 34  0     1  0  0  0  0  0999 V2000
    6.0010   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 35  1  0  0  0  0
  3 15  2  0  0  0  0
  6  4  1  1  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  8  5  1  6  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  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 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107475

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
239

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACQBAAgCAUQAAEFgCQAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-3-methyl-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2S)-2-amino-3-methyl-1-oxobutyl]amino]-3-methylbutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[(2<I>S</I>)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-3-methyl-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-3-methyl-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H20N2O3/c1-5(2)7(11)9(13)12-8(6(3)4)10(14)15/h5-8H,11H2,1-4H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KRNYOVHEKOBTEF-YUMQZZPRSA-N

> <PUBCHEM_XLOGP3>
-2.8

> <PUBCHEM_EXACT_MASS>
216.14739250

> <PUBCHEM_MOLECULAR_FORMULA>
C10H20N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
216.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)NC(C(C)C)C(=O)O)N

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

> <PUBCHEM_CACTVS_TPSA>
92.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
216.14739250

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
6  4  5
8  5  6

$$$$
