6992639
  -OEChem-05302104282D

 30 29  0     1  0  0  0  0  0999 V2000
    5.4641   -0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0600    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.8323    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
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  7  5  1  6  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
 12  6  1  1  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
6992639

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
212

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjhgAYCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACUBQAgCAUQAABNgCQAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2S)-2-azaniumyl-3-methyl-butanoyl]amino]-3-hydroxy-propanoate

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(2S)-2-azaniumyl-3-methyl-butanoyl]amino]-3-oxidanyl-propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2S)-2-ammonio-3-methyl-butanoyl]amino]-3-hydroxy-propionate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H16N2O4/c1-4(2)6(9)7(12)10-5(3-11)8(13)14/h4-6,11H,3,9H2,1-2H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
STTYIMSDIYISRG-WDSKDSINSA-N

> <PUBCHEM_XLOGP3_AA>
-2.7

> <PUBCHEM_EXACT_MASS>
204.11100700

> <PUBCHEM_MOLECULAR_FORMULA>
C8H16N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
204.22

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

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

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.11100700

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
7  5  6
12  6  5

$$$$
