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Showing NP-Card for 2-(3-carbamimidamidopropylidene)butanedioic acid (NP0194053)

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Record Information
Version2.0
Created at2022-09-04 11:38:12 UTC
Updated at2022-09-04 11:38:12 UTC
NP-MRD IDNP0194053
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(3-carbamimidamidopropylidene)butanedioic acid
Description2-(3-Carbamimidamidopropylidene)butanedioic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. 2-(3-Carbamimidamidopropylidene)butanedioic acid is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0194053 (2-(3-carbamimidamidopropylidene)butanedioic acid)


  Mrv1533004241502382D          

 15 14  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
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3D MOL for NP0194053 (2-(3-carbamimidamidopropylidene)butanedioic acid)

     RDKit          3D

 28 27  0  0  0  0  0  0  0  0999 V2000
    5.1216   -1.3879    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1163   -0.3452    0.4708 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    0.3053    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761    1.7039   -0.1263 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421   -0.3864   -0.3486 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332   -0.1092    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   -0.9511   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -0.6280    0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -0.1638    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533    0.1240    1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9594   -0.7493    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434   -1.9905    0.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1944   -0.1541    0.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    0.1234   -1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205   -0.0485   -2.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863    0.6330   -1.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9615    2.2952    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377    2.2632   -0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -1.0745   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173   -0.1907    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615    0.9463    0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228   -2.0169    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   -0.7349   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -0.7798    1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342   -0.1640    2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689    1.1990    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4549    0.6364    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561    1.6449   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  2  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 13  1  0
 11 12  2  0
  9 14  1  0
 14 16  1  0
 14 15  2  0
  4 17  1  0
  4 18  1  0
  2  1  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 13 27  1  0
 16 28  1  0
M  END
Download

3D SDF for NP0194053 (2-(3-carbamimidamidopropylidene)butanedioic acid)


  Mrv1533004241502382D          

 15 14  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194053

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=N)NCCC=C(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N3O4/c9-8(10)11-3-1-2-5(7(14)15)4-6(12)13/h2H,1,3-4H2,(H,12,13)(H,14,15)(H4,9,10,11)

> <INCHI_KEY>
FQUBLGQMXQHASY-UHFFFAOYSA-N

> <FORMULA>
C8H13N3O4

> <MOLECULAR_WEIGHT>
215.209

> <EXACT_MASS>
215.090605911

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.393241974976206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-carbamimidamidopropylidene)butanedioic acid

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
-2.883852275754447

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.277683834128229

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5215155102954654

> <JCHEM_PKA_STRONGEST_BASIC>
12.223107634067565

> <JCHEM_POLAR_SURFACE_AREA>
136.5

> <JCHEM_REFRACTIVITY>
62.49020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-carbamimidamidopropylidene)butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0194053 (2-(3-carbamimidamidopropylidene)butanedioic acid)

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PDB for NP0194053 (2-(3-carbamimidamidopropylidene)butanedioic acid)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  N   UNK     0      -0.357   1.334   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.976   3.644   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       2.310   1.334   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.312   1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.646   2.104   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      10.312  -0.206   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.645  -0.206   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.978  -0.976   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.311  -0.976   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

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3D PDB for NP0194053 (2-(3-carbamimidamidopropylidene)butanedioic acid)
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SMILES for NP0194053 (2-(3-carbamimidamidopropylidene)butanedioic acid)
NC(=N)NCCC=C(CC(O)=O)C(O)=O
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INCHI for NP0194053 (2-(3-carbamimidamidopropylidene)butanedioic acid)
InChI=1S/C8H13N3O4/c9-8(10)11-3-1-2-5(7(14)15)4-6(12)13/h2H,1,3-4H2,(H,12,13)(H,14,15)(H4,9,10,11)
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View in JSmol
Synonyms
ValueSource
2-(3-Carbamimidamidopropylidene)butanedioateGenerator
Chemical FormulaC8H13N3O4
Average Mass215.2090 Da
Monoisotopic Mass215.09061 Da
IUPAC Name2-(3-carbamimidamidopropylidene)butanedioic acid
Traditional Name2-(3-carbamimidamidopropylidene)butanedioic acid
CAS Registry NumberNot Available
SMILES
NC(=N)NCCC=C(CC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C8H13N3O4/c9-8(10)11-3-1-2-5(7(14)15)4-6(12)13/h2H,1,3-4H2,(H,12,13)(H,14,15)(H4,9,10,11)
InChI KeyFQUBLGQMXQHASY-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentMedium-chain fatty acids  
Alternative Parents
Substituents
  • Medium-chain fatty acid
    • 

  • Amino fatty acid
    • 

  • Branched fatty acid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Unsaturated fatty acid
    • 

  • Guanidine
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Carboximidamide
    • 

  • Organonitrogen compound
    • 

  • Imine
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.1ALOGPS
logP-2.9ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)3.52ChemAxon
pKa (Strongest Basic)12.22ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area136.5 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity62.49 m³·mol⁻¹ChemAxon
Polarizability20.39 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]