22885096
  -OEChem-05302104302D

 38 37  0     1  0  0  0  0  0999 V2000
    9.4651   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.6550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991    0.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3312    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0851    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8451    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5072    0.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8872    1.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 37  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4 18  1  0  0  0  0
  4 38  1  0  0  0  0
  5 18  2  0  0  0  0
  9  6  1  1  0  0  0
  6 14  1  0  0  0  0
  6 26  1  0  0  0  0
 17  7  1  1  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  8 19  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  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 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22885096

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
319

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACABIAgCAEQAAEFgCQAACcFwIKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S)-2-[[(4S)-4-amino-4-carboxy-butanoyl]amino]-3-methyl-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S)-2-[[(4S)-4-amino-4-carboxy-1-oxobutyl]amino]-3-methylpentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>)-2-[[(4<I>S</I>)-4-amino-4-carboxybutanoyl]amino]-3-methylpentanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylpentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S)-2-[[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-methyl-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S)-2-[[(4S)-4-amino-4-carboxy-butanoyl]amino]-3-methyl-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H20N2O5/c1-3-6(2)9(11(17)18)13-8(14)5-4-7(12)10(15)16/h6-7,9H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t6-,7-,9-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SNCKGJWJABDZHI-ZKWXMUAHSA-N

> <PUBCHEM_XLOGP3>
-3.5

> <PUBCHEM_EXACT_MASS>
260.13722174

> <PUBCHEM_MOLECULAR_FORMULA>
C11H20N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
260.29

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

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

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.13722174

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
9  6  5
17  7  5
8  11  5

$$$$
