440103
  -OEChem-05302104232D

 29 28  0     1  0  0  0  0  0999 V2000
    6.0010   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 15  2  0  0  0  0
 11  6  1  1  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
 10  7  1  6  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440103

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
266

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACABIAgCAEQAAEFgCQAACcFwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-5-[[(1S)-1-carboxyethyl]amino]-5-oxo-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-5-[[(1<I>S</I>)-1-carboxyethyl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-5-oxidanylidene-5-[[(2S)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-5-[[(1S)-1-carboxyethyl]amino]-5-keto-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WQXXXVRAFAKQJM-WHFBIAKZSA-N

> <PUBCHEM_XLOGP3_AA>
-3.8

> <PUBCHEM_EXACT_MASS>
218.09027155

> <PUBCHEM_MOLECULAR_FORMULA>
C8H14N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
218.21

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

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

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.09027155

> <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>
11  6  5
10  7  6

$$$$
