NP-MRD: Showing NP-Card for 2-[2-(2-{[2-(2-carboxy-2-hydroxy-5-oxopyrrolidin-1-yl)-1-hydroxypropylidene]amino}ethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid (NP0247417)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 09:16:04 UTC

Updated at

2022-09-07 09:16:05 UTC

NP-MRD ID

NP0247417

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[2-(2-{[2-(2-carboxy-2-hydroxy-5-oxopyrrolidin-1-yl)-1-hydroxypropylidene]amino}ethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid

Description

2-[2-(2-{[2-(2-Carboxy-2-hydroxy-5-oxopyrrolidin-1-yl)-1-hydroxypropylidene]amino}ethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 2-[2-(2-{[2-(2-Carboxy-2-hydroxy-5-oxopyrrolidin-1-yl)-1-hydroxypropylidene]amino}ethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251507582D          

 30 30  0  0  0  0            999 V2000
   -0.2269   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414   -1.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277   -2.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146   -3.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471   -1.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   -1.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407   -0.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -0.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068    0.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6432   -0.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -2.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -1.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599   -1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599   -0.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888   -1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0763   -0.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9013   -1.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888   -2.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9013   -3.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638   -2.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033   -0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033   -0.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178   -1.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END

     RDKit          3D

 52 52  0  0  0  0  0  0  0  0999 V2000
   -3.3542   -0.9622    3.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091   -0.3013    2.2898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2343   -1.1707    2.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620   -1.6306    3.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858   -1.5376    0.9152 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878   -2.4101    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101   -2.6779   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270   -1.4875   -1.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -0.6603   -0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538   -0.9578    0.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    0.6179   -1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7275    1.2996   -0.8110 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3859    1.5658    0.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    2.6077   -1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0909    3.3212   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4684    4.4296   -1.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7894    2.8037    0.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9624    0.4879   -0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4074    0.1611   -1.9737 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6070    0.1006    0.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366    0.1315    1.1053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588    1.5517    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171    2.4954    1.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3604    1.7319   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0094    0.3400    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973   -0.4808   -0.0201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0718   -0.0072   -1.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8857   -1.9014   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726   -2.5009    0.9115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996   -2.6726   -1.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127   -2.0589    3.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1429   -0.6601    4.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3819   -0.7426    2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    0.6023    2.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -1.2197    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192   -1.9856    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932   -3.4207    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1398   -3.2770   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543   -3.2973   -0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8920    0.3814   -2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125    1.3033   -1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687    1.3974    1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618    3.2536   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084    2.3287   -2.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3570    3.3995    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9695   -0.8465    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9975    2.5084    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0829    1.8792   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4614    0.3091    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6667    0.1084   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033    0.0037   -1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808   -2.2534   -1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 30  1  0
 28 29  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 17  1  0
 15 16  2  0
 12 18  1  0
 18 20  1  0
 18 19  2  0
 26 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  1
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 27 51  1  0
 30 52  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 17 45  1  0
 20 46  1  0
M  END


  Mrv1533004251507582D          

 30 30  0  0  0  0            999 V2000
   -0.2269   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414   -1.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277   -2.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146   -3.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471   -1.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   -1.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407   -0.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -0.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068    0.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6432   -0.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -2.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -1.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599   -1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599   -0.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888   -1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0763   -0.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9013   -1.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888   -2.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9013   -3.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638   -2.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033   -0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033   -0.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178   -1.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0247417

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(N1C(=O)CCC1(O)C(O)=O)C(=O)NCCOC(=O)CC(O)(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N2O12/c1-8(18-9(19)2-3-16(18,29)14(26)27)12(23)17-4-5-30-11(22)7-15(28,13(24)25)6-10(20)21/h8,28-29H,2-7H2,1H3,(H,17,23)(H,20,21)(H,24,25)(H,26,27)

> <INCHI_KEY>
IGQXNKDXMPSELX-UHFFFAOYSA-N

> <FORMULA>
C16H22N2O12

> <MOLECULAR_WEIGHT>
434.354

> <EXACT_MASS>
434.117274156

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.172298840950866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-{2-[2-(2-carboxy-2-hydroxy-5-oxopyrrolidin-1-yl)propanamido]ethoxy}-2-oxoethyl)-2-hydroxybutanedioic acid

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-2.8170272633333333

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4205727682499867

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8155825968280617

> <JCHEM_PKA_STRONGEST_BASIC>
-3.079893449777862

> <JCHEM_POLAR_SURFACE_AREA>
228.06999999999996

> <JCHEM_REFRACTIVITY>
90.3587

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-{2-[2-(2-carboxy-2-hydroxy-5-oxopyrrolidin-1-yl)propanamido]ethoxy}-2-oxoethyl)-2-hydroxybutanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -0.424  -0.775   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.424  -2.315   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.757  -3.085   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.918  -4.617   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.774  -5.647   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.425  -4.937   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.195  -3.603   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.164  -2.459   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.183  -1.303   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.704  -0.989   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.746   0.145   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.201  -0.653   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.910  -3.085   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.910  -4.625   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       2.244  -2.315   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.577  -3.085   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.911  -2.315   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.245  -3.085   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.578  -2.315   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.578  -0.775   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.912  -3.085   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.246  -2.315   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.476  -0.981   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.016  -3.649   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.246  -4.982   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.016  -6.316   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.706  -4.982   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.579  -1.545   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.579  -0.005   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      12.913  -2.315   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    2   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24   28                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

View in JSmol

Synonyms

Value	Source
2-[2-(2-{[2-(2-carboxy-2-hydroxy-5-oxopyrrolidin-1-yl)-1-hydroxypropylidene]amino}ethoxy)-2-oxoethyl]-2-hydroxybutanedioate	Generator

Chemical Formula

C₁₆H₂₂N₂O₁₂

Average Mass

434.3540 Da

Monoisotopic Mass

434.11727 Da

IUPAC Name

2-(2-{2-[2-(2-carboxy-2-hydroxy-5-oxopyrrolidin-1-yl)propanamido]ethoxy}-2-oxoethyl)-2-hydroxybutanedioic acid

Traditional Name

2-(2-{2-[2-(2-carboxy-2-hydroxy-5-oxopyrrolidin-1-yl)propanamido]ethoxy}-2-oxoethyl)-2-hydroxybutanedioic acid

CAS Registry Number

Not Available

SMILES

CC(N1C(=O)CCC1(O)C(O)=O)C(=O)NCCOC(=O)CC(O)(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C16H22N2O12/c1-8(18-9(19)2-3-16(18,29)14(26)27)12(23)17-4-5-30-11(22)7-15(28,13(24)25)6-10(20)21/h8,28-29H,2-7H2,1H3,(H,17,23)(H,20,21)(H,24,25)(H,26,27)

InChI Key

IGQXNKDXMPSELX-UHFFFAOYSA-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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Alanine or derivatives
Alpha-amino acid or derivatives
Oxoproline
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Fatty acid ester
Alpha-hydroxy acid
Pyrrolidone
2-pyrrolidone
Hydroxy acid
N-alkylpyrrolidine
Fatty acyl
Tertiary alcohol
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Carboxamide group
Lactam
Carboxylic acid ester
Alkanolamine
Carboxylic acid
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Alcohol
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
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	-1.8	ALOGPS
logP	-2.8	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	2.82	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	228.07 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	90.36 m³·mol⁻¹	ChemAxon
Polarizability	39.17 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21126626

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[2-(2-{[2-(2-carboxy-2-hydroxy-5-oxopyrrolidin-1-yl)-1-hydroxypropylidene]amino}ethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid (NP0247417)

MOL for NP0247417 (2-[2-(2-{[2-(2-carboxy-2-hydroxy-5-oxopyrrolidin-1-yl)-1-hydroxypropylidene]amino}ethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid)

3D MOL for NP0247417 (2-[2-(2-{[2-(2-carboxy-2-hydroxy-5-oxopyrrolidin-1-yl)-1-hydroxypropylidene]amino}ethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid)

3D SDF for NP0247417 (2-[2-(2-{[2-(2-carboxy-2-hydroxy-5-oxopyrrolidin-1-yl)-1-hydroxypropylidene]amino}ethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid)

3D-SDF for NP0247417 (2-[2-(2-{[2-(2-carboxy-2-hydroxy-5-oxopyrrolidin-1-yl)-1-hydroxypropylidene]amino}ethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid)

PDB for NP0247417 (2-[2-(2-{[2-(2-carboxy-2-hydroxy-5-oxopyrrolidin-1-yl)-1-hydroxypropylidene]amino}ethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid)

3D PDB for NP0247417 (2-[2-(2-{[2-(2-carboxy-2-hydroxy-5-oxopyrrolidin-1-yl)-1-hydroxypropylidene]amino}ethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid)

SMILES for NP0247417 (2-[2-(2-{[2-(2-carboxy-2-hydroxy-5-oxopyrrolidin-1-yl)-1-hydroxypropylidene]amino}ethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid)

INCHI for NP0247417 (2-[2-(2-{[2-(2-carboxy-2-hydroxy-5-oxopyrrolidin-1-yl)-1-hydroxypropylidene]amino}ethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid)

Structure for NP0247417 (2-[2-(2-{[2-(2-carboxy-2-hydroxy-5-oxopyrrolidin-1-yl)-1-hydroxypropylidene]amino}ethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid)

3D Structure for NP0247417 (2-[2-(2-{[2-(2-carboxy-2-hydroxy-5-oxopyrrolidin-1-yl)-1-hydroxypropylidene]amino}ethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid)