NP-MRD: Showing NP-Card for 6-[(3-carboxy-1,3-dihydroxypropylidene)amino]-2-({2-[(1-carboxyethyl)amino]ethyl}amino)hexanoic acid (NP0234460)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 16:30:33 UTC

Updated at

2022-09-06 16:30:34 UTC

NP-MRD ID

NP0234460

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[(3-carboxy-1,3-dihydroxypropylidene)amino]-2-({2-[(1-carboxyethyl)amino]ethyl}amino)hexanoic acid

Description

6-[(3-Carboxy-1,3-dihydroxypropylidene)amino]-2-({2-[(1-carboxyethyl)amino]ethyl}amino)hexanoic acid belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 6-[(3-Carboxy-1,3-dihydroxypropylidene)amino]-2-({2-[(1-carboxyethyl)amino]ethyl}amino)hexanoic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171504522D          

 26 25  0  0  0  0            999 V2000
   17.9506    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

     RDKit          3D

 53 52  0  0  0  0  0  0  0  0999 V2000
   -3.2556    0.8741   -2.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4321    0.8616   -1.4405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0806    1.3056   -0.1269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116    0.4581    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645   -0.8728    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237   -1.7514    1.5620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -2.4458    1.0406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5861   -1.6695    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -0.7744    1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899   -0.0093    0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370   -0.9467    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600   -0.2412   -0.2300 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522    0.6486    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908    0.8381    1.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2971    1.3808   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930    2.2624    0.9354 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1548    3.2308    1.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7383    1.5363    1.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416    1.8599    3.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6285    0.5275    1.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710   -3.3924   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540   -3.5300   -0.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1630   -4.1172   -0.6681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388    1.7479   -1.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9981    2.6823   -1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0705    1.5390   -3.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439   -0.1503   -2.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3686    1.2482   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750    1.5732   -3.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529   -0.1663   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6678    2.2627   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    0.4910    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472    0.9938    1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786   -1.3978   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5766   -0.6361    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480   -2.3811    2.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001   -3.1672    1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994   -1.1913   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816   -2.4968    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560   -0.0228    1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807   -1.3547    2.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945    0.7449    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963    0.5542    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946   -1.5612    1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -1.6282   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5736   -0.4102   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9271    2.0054   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0116    0.6356   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7722    2.8336    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364    3.9499    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596   -0.4045    1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -4.1684   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0152    1.8419   -3.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 20  1  0
 18 19  2  0
  7 21  1  0
 21 23  1  0
 21 22  2  0
  2 24  1  0
 24 26  1  0
 24 25  2  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  1
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  1
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  6
 17 50  1  0
 20 51  1  0
 23 52  1  0
 26 53  1  0
M  END


  Mrv1533004171504522D          

 26 25  0  0  0  0            999 V2000
   17.9506    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234460

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(NCCNC(CCCCNC(=O)CC(O)C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H27N3O8/c1-9(13(21)22)16-6-7-17-10(14(23)24)4-2-3-5-18-12(20)8-11(19)15(25)26/h9-11,16-17,19H,2-8H2,1H3,(H,18,20)(H,21,22)(H,23,24)(H,25,26)

> <INCHI_KEY>
WLQOWIYGAYASCA-UHFFFAOYSA-N

> <FORMULA>
C15H27N3O8

> <MOLECULAR_WEIGHT>
377.394

> <EXACT_MASS>
377.179814841

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.48881998078764

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(3-carboxy-3-hydroxypropanamido)-2-({2-[(1-carboxyethyl)amino]ethyl}amino)hexanoic acid

> <ALOGPS_LOGP>
-2.54

> <JCHEM_LOGP>
-6.586257640732252

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.119432441942836

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4422091638812629

> <JCHEM_PKA_STRONGEST_BASIC>
10.052875072400404

> <JCHEM_POLAR_SURFACE_AREA>
185.29

> <JCHEM_REFRACTIVITY>
87.56229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(3-carboxy-3-hydroxypropanamido)-2-({2-[(1-carboxyethyl)amino]ethyl}amino)hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      33.508  11.646   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      32.174   9.336   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      28.173  10.106   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      20.171  10.106   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      18.837   7.796   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.170   7.796   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.503   9.336   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      14.836  11.646   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      26.839   7.796   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      25.506   7.026   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      28.173   7.026   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      36.175  10.106   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      34.842   7.796   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   21                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    7   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    2   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

View in JSmol

Synonyms

Value	Source
6-[(3-Carboxy-1,3-dihydroxypropylidene)amino]-2-({2-[(1-carboxyethyl)amino]ethyl}amino)hexanoate	Generator

Chemical Formula

C₁₅H₂₇N₃O₈

Average Mass

377.3940 Da

Monoisotopic Mass

377.17981 Da

IUPAC Name

6-(3-carboxy-3-hydroxypropanamido)-2-({2-[(1-carboxyethyl)amino]ethyl}amino)hexanoic acid

Traditional Name

6-(3-carboxy-3-hydroxypropanamido)-2-({2-[(1-carboxyethyl)amino]ethyl}amino)hexanoic acid

CAS Registry Number

Not Available

SMILES

CC(NCCNC(CCCCNC(=O)CC(O)C(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C15H27N3O8/c1-9(13(21)22)16-6-7-17-10(14(23)24)4-2-3-5-18-12(20)8-11(19)15(25)26/h9-11,16-17,19H,2-8H2,1H3,(H,18,20)(H,21,22)(H,23,24)(H,25,26)

InChI Key

WLQOWIYGAYASCA-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 alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine 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

Alanine and derivatives

Alternative Parents

Substituents

Alanine or derivatives
Alpha-amino acid
Tricarboxylic acid or derivatives
Alpha-hydroxy acid
Fatty amide
Hydroxy acid
N-acyl-amine
Fatty acyl
Carboxamide group
Amino acid
Secondary alcohol
Secondary carboxylic acid amide
Secondary aliphatic amine
Carboxylic acid
Secondary amine
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Amine
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	-2.5	ALOGPS
logP	-6.6	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	1.44	ChemAxon
pKa (Strongest Basic)	10.05	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	185.29 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	87.56 m³·mol⁻¹	ChemAxon
Polarizability	38.49 Å³	ChemAxon
Number of Rings	0	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

14239105

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[(3-carboxy-1,3-dihydroxypropylidene)amino]-2-({2-[(1-carboxyethyl)amino]ethyl}amino)hexanoic acid (NP0234460)

MOL for NP0234460 (6-[(3-carboxy-1,3-dihydroxypropylidene)amino]-2-({2-[(1-carboxyethyl)amino]ethyl}amino)hexanoic acid)

3D MOL for NP0234460 (6-[(3-carboxy-1,3-dihydroxypropylidene)amino]-2-({2-[(1-carboxyethyl)amino]ethyl}amino)hexanoic acid)

3D SDF for NP0234460 (6-[(3-carboxy-1,3-dihydroxypropylidene)amino]-2-({2-[(1-carboxyethyl)amino]ethyl}amino)hexanoic acid)

3D-SDF for NP0234460 (6-[(3-carboxy-1,3-dihydroxypropylidene)amino]-2-({2-[(1-carboxyethyl)amino]ethyl}amino)hexanoic acid)

PDB for NP0234460 (6-[(3-carboxy-1,3-dihydroxypropylidene)amino]-2-({2-[(1-carboxyethyl)amino]ethyl}amino)hexanoic acid)

3D PDB for NP0234460 (6-[(3-carboxy-1,3-dihydroxypropylidene)amino]-2-({2-[(1-carboxyethyl)amino]ethyl}amino)hexanoic acid)

SMILES for NP0234460 (6-[(3-carboxy-1,3-dihydroxypropylidene)amino]-2-({2-[(1-carboxyethyl)amino]ethyl}amino)hexanoic acid)

INCHI for NP0234460 (6-[(3-carboxy-1,3-dihydroxypropylidene)amino]-2-({2-[(1-carboxyethyl)amino]ethyl}amino)hexanoic acid)

Structure for NP0234460 (6-[(3-carboxy-1,3-dihydroxypropylidene)amino]-2-({2-[(1-carboxyethyl)amino]ethyl}amino)hexanoic acid)

3D Structure for NP0234460 (6-[(3-carboxy-1,3-dihydroxypropylidene)amino]-2-({2-[(1-carboxyethyl)amino]ethyl}amino)hexanoic acid)