NP-MRD: Showing NP-Card for (2s)-2-amino-4-{[(2r)-2-{[(3r)-3-methoxy-2-oxo-1-sulfoazetidin-3-yl]amino}propanoyl]-c-hydroxycarbonimidoyl}butanoic acid (NP0315757)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 14:32:53 UTC

Updated at

2022-09-11 14:32:53 UTC

NP-MRD ID

NP0315757

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-amino-4-{[(2r)-2-{[(3r)-3-methoxy-2-oxo-1-sulfoazetidin-3-yl]amino}propanoyl]-c-hydroxycarbonimidoyl}butanoic acid

Description

(2S)-2-amino-4-{[(2R)-2-{[(3R)-3-methoxy-2-oxo-1-sulfoazetidin-3-yl]amino}propanoyl]-C-hydroxycarbonimidoyl}butanoic acid belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on (2S)-2-amino-4-{[(2R)-2-{[(3R)-3-methoxy-2-oxo-1-sulfoazetidin-3-yl]amino}propanoyl]-C-hydroxycarbonimidoyl}butanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112216322D          

 26 26  0  0  1  0            999 V2000
    0.5526   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -5.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -5.6349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6849   -4.8099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -4.3974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7441   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -3.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020   -2.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -6.4599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932   -7.0432    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766   -7.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766   -6.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -7.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932   -5.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END

     RDKit          3D

 46 46  0  0  0  0  0  0  0  0999 V2000
   -3.7900   -3.0008   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618   -2.2158    0.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233   -0.8542    0.3438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8132   -0.1311    0.6518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831   -0.0412   -0.4290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3592   -1.3995   -0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793    0.7680   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393    1.2032    1.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952    1.0523   -0.9263 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663    0.6045   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094    1.1501   -2.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959   -0.4082   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0284    0.1624    0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935    0.6929    0.0195 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7880   -0.3881   -0.7335 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1743    1.2683    0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3312    0.8606    1.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7809    2.2895    1.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1674   -0.4505    1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6553    0.3636    0.1423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8127    1.6637    0.0750 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.7778    1.5720    1.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6389    1.5600   -1.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0442    3.1481    0.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8168   -0.3243   -0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8038   -0.4126   -2.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073   -2.6902   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6991   -3.0244    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3976   -4.0394   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210   -0.3279    1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678    0.4052   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -1.9355   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368   -2.0026    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572   -1.2025   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571    2.1531   -2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -1.1715   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -0.9348    0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269    0.9764    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771   -0.6357    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520    1.5055   -0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3203   -0.4792   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6855   -1.2895   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6439    3.1981    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    0.1646    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8896   -1.2493    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6894    3.8465    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3 19  1  0
 19 20  1  0
 20 25  1  0
 25 26  2  0
 20 21  1  0
 21 24  1  0
 21 22  2  0
 21 23  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 18  1  0
 16 17  2  0
 25  3  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 19 44  1  0
 19 45  1  0
 24 46  1  0
  4 30  1  0
  5 31  1  6
  6 32  1  0
  6 33  1  0
  6 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  6
 15 41  1  0
 15 42  1  0
 18 43  1  0
M  END


  Mrv1652309112216322D          

 26 26  0  0  1  0            999 V2000
    0.5526   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -5.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -5.6349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6849   -4.8099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -4.3974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7441   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -3.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020   -2.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -6.4599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932   -7.0432    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766   -7.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766   -6.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -7.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932   -5.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0315757

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@]1(CN(C1=O)S(O)(=O)=O)N[C@H](C)C(=O)N=C(O)CC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N4O9S/c1-6(9(18)14-8(17)4-3-7(13)10(19)20)15-12(25-2)5-16(11(12)21)26(22,23)24/h6-7,15H,3-5,13H2,1-2H3,(H,19,20)(H,14,17,18)(H,22,23,24)/t6-,7+,12-/m1/s1

> <INCHI_KEY>
KCIKJWRMLAZSHN-KEHGIVTQSA-N

> <FORMULA>
C12H20N4O9S

> <MOLECULAR_WEIGHT>
396.37

> <EXACT_MASS>
396.095099414

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.79272261519469

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(2R)-2-{[(3R)-3-methoxy-2-oxo-1-sulfoazetidin-3-yl]amino}propanoyl]-C-hydroxycarbonimidoyl}butanoic acid

> <JCHEM_LOGP>
-5.083911396234703

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.57558932144136

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6869077888387212

> <JCHEM_PKA_STRONGEST_BASIC>
9.329247469694183

> <JCHEM_POLAR_SURFACE_AREA>
208.91999999999996

> <JCHEM_REFRACTIVITY>
82.90529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(2R)-2-{[(3R)-3-methoxy-2-oxo-1-sulfoazetidin-3-yl]amino}propanoyl]-C-hydroxycarbonimidoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       1.032 -11.852   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.262 -10.518   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.278 -10.518   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.278  -8.978   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.055  -8.208   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.389  -8.978   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.055  -6.668   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.278  -5.898   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       1.389  -5.898   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.723  -6.668   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.723  -8.208   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.056  -5.898   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.390  -6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.724  -5.898   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       6.724  -4.358   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       8.057  -6.668   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.391  -5.898   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.057  -8.208   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.278 -12.058   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -2.818 -12.058   0.000  0.00  0.00           N+0
HETATM   21  S   UNK     0      -3.907 -13.147   0.000  0.00  0.00           S+0
HETATM   22  O   UNK     0      -4.996 -14.236   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.996 -12.058   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.818 -14.236   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.818 -10.518   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.907  -9.429   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   19   25                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    3   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   20    3   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-Amino-4-{[(2R)-2-{[(3R)-3-methoxy-2-oxo-1-sulfoazetidin-3-yl]amino}propanoyl]-C-hydroxycarbonimidoyl}butanoate	Generator
(2S)-2-Amino-4-{[(2R)-2-{[(3R)-3-methoxy-2-oxo-1-sulphoazetidin-3-yl]amino}propanoyl]-C-hydroxycarbonimidoyl}butanoate	Generator
(2S)-2-Amino-4-{[(2R)-2-{[(3R)-3-methoxy-2-oxo-1-sulphoazetidin-3-yl]amino}propanoyl]-C-hydroxycarbonimidoyl}butanoic acid	Generator

Chemical Formula

C₁₂H₂₀N₄O₉S

Average Mass

396.3700 Da

Monoisotopic Mass

396.09510 Da

IUPAC Name

(2S)-2-amino-4-{[(2R)-2-{[(3R)-3-methoxy-2-oxo-1-sulfoazetidin-3-yl]amino}propanoyl]-C-hydroxycarbonimidoyl}butanoic acid

Traditional Name

(2S)-2-amino-4-{[(2R)-2-{[(3R)-3-methoxy-2-oxo-1-sulfoazetidin-3-yl]amino}propanoyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

CO[C@@]1(CN(C1=O)S(O)(=O)=O)N[C@H](C)C(=O)N=C(O)CC[C@H](N)C(O)=O

InChI Identifier

InChI=1S/C12H20N4O9S/c1-6(9(18)14-8(17)4-3-7(13)10(19)20)15-12(25-2)5-16(11(12)21)26(22,23)24/h6-7,15H,3-5,13H2,1-2H3,(H,19,20)(H,14,17,18)(H,22,23,24)/t6-,7+,12-/m1/s1

InChI Key

KCIKJWRMLAZSHN-KEHGIVTQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamine and derivatives

Alternative Parents

Substituents

Glutamine or derivatives
Monobactam
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid
L-alpha-amino acid
Heterocyclic fatty acid
N-acyl-amine
Fatty acid
Fatty acyl
Carboxylic acid imide, n-unsubstituted
Organic sulfuric acid or derivatives
Beta-lactam
Carboxylic acid imide
Dicarboximide
Azetidine
Amino acid
Lactam
Azacycle
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Primary amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Primary aliphatic amine
Organonitrogen compound
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-5.1	ChemAxon
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	9.33	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	208.92 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	82.91 m³·mol⁻¹	ChemAxon
Polarizability	36.79 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2321181

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3060240

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-amino-4-{[(2r)-2-{[(3r)-3-methoxy-2-oxo-1-sulfoazetidin-3-yl]amino}propanoyl]-c-hydroxycarbonimidoyl}butanoic acid (NP0315757)

MOL for NP0315757 ((2s)-2-amino-4-{[(2r)-2-{[(3r)-3-methoxy-2-oxo-1-sulfoazetidin-3-yl]amino}propanoyl]-c-hydroxycarbonimidoyl}butanoic acid)

3D MOL for NP0315757 ((2s)-2-amino-4-{[(2r)-2-{[(3r)-3-methoxy-2-oxo-1-sulfoazetidin-3-yl]amino}propanoyl]-c-hydroxycarbonimidoyl}butanoic acid)

3D SDF for NP0315757 ((2s)-2-amino-4-{[(2r)-2-{[(3r)-3-methoxy-2-oxo-1-sulfoazetidin-3-yl]amino}propanoyl]-c-hydroxycarbonimidoyl}butanoic acid)

3D-SDF for NP0315757 ((2s)-2-amino-4-{[(2r)-2-{[(3r)-3-methoxy-2-oxo-1-sulfoazetidin-3-yl]amino}propanoyl]-c-hydroxycarbonimidoyl}butanoic acid)

PDB for NP0315757 ((2s)-2-amino-4-{[(2r)-2-{[(3r)-3-methoxy-2-oxo-1-sulfoazetidin-3-yl]amino}propanoyl]-c-hydroxycarbonimidoyl}butanoic acid)

3D PDB for NP0315757 ((2s)-2-amino-4-{[(2r)-2-{[(3r)-3-methoxy-2-oxo-1-sulfoazetidin-3-yl]amino}propanoyl]-c-hydroxycarbonimidoyl}butanoic acid)

SMILES for NP0315757 ((2s)-2-amino-4-{[(2r)-2-{[(3r)-3-methoxy-2-oxo-1-sulfoazetidin-3-yl]amino}propanoyl]-c-hydroxycarbonimidoyl}butanoic acid)

INCHI for NP0315757 ((2s)-2-amino-4-{[(2r)-2-{[(3r)-3-methoxy-2-oxo-1-sulfoazetidin-3-yl]amino}propanoyl]-c-hydroxycarbonimidoyl}butanoic acid)

Structure for NP0315757 ((2s)-2-amino-4-{[(2r)-2-{[(3r)-3-methoxy-2-oxo-1-sulfoazetidin-3-yl]amino}propanoyl]-c-hydroxycarbonimidoyl}butanoic acid)

3D Structure for NP0315757 ((2s)-2-amino-4-{[(2r)-2-{[(3r)-3-methoxy-2-oxo-1-sulfoazetidin-3-yl]amino}propanoyl]-c-hydroxycarbonimidoyl}butanoic acid)