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Showing NP-Card for N2-Succinoylarginine (NP0334857)

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Record Information
Version2.0
Created at2024-09-10 22:48:32 UTC
Updated at2024-09-10 22:48:32 UTC
NP-MRD IDNP0334857
Secondary Accession NumbersNone
Natural Product Identification
Common NameN2-Succinoylarginine
DescriptionN2-Succinoylarginine belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on N2-Succinoylarginine.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334857 (N2-Succinoylarginine)

Structure #1
  Mrv2104 05262301202D          

 19 18  0  0  0  0            999 V2000
   -1.2672   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078   -2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377   -3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677   -1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7778   -3.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -0.0908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -1.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830   -0.5586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575   -2.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078   -4.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879   -3.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976   -0.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -0.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
 14  6  1  4  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
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3D MOL for NP0334857 (N2-Succinoylarginine)

Download
3D SDF for NP0334857 (N2-Succinoylarginine)
Structure #1
  Mrv2104 05262301202D          

 19 18  0  0  0  0            999 V2000
   -1.2672   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078   -2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377   -3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677   -1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7778   -3.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -0.0908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -1.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830   -0.5586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575   -2.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078   -4.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879   -3.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976   -0.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -0.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
 14  6  1  4  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334857

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=N)NCCCC(N=C(O)CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)

> <INCHI_KEY>
UMOXFSXIFQOWTD-UHFFFAOYNA-N

> <FORMULA>
C10H18N4O5

> <MOLECULAR_WEIGHT>
274.277

> <EXACT_MASS>
274.127719696

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.083310746073494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-carbamimidamido-2-[(3-carboxy-1-hydroxypropylidene)amino]pentanoic acid

> <JCHEM_LOGP>
-3.0143774914146375

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.970115452461961

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2272344378526423

> <JCHEM_PKA_STRONGEST_BASIC>
12.155349269303237

> <JCHEM_POLAR_SURFACE_AREA>
169.08999999999997

> <JCHEM_REFRACTIVITY>
74.78189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-carbamimidamido-2-[(3-carboxy-1-hydroxypropylidene)amino]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334857 (N2-Succinoylarginine)
Download
PDB for NP0334857 (N2-Succinoylarginine)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -2.365  -1.916   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.374  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.415  -4.826   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.910  -6.281   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.853  -2.207   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.886  -2.789   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.406  -3.662   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.919  -7.445   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.390  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.667  -1.334   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.675  -0.169   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       2.171  -2.789   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       0.155  -1.043   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -5.894  -3.953   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -7.910  -2.207   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -8.415  -8.900   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0     -10.431  -7.154   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.902  -1.043   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.382  -0.169   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    1   13                                                       
CONECT    6    2    9   14                                                  
CONECT    7    3   14   15                                                  
CONECT    8    4   16   17                                                  
CONECT    9    6   18   19                                                  
CONECT   10   11   12   13                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    5   10                                                       
CONECT   14    6    7                                                       
CONECT   15    7                                                            
CONECT   16    8                                                            
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19    9                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

Download
3D PDB for NP0334857 (N2-Succinoylarginine)
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SMILES for NP0334857 (N2-Succinoylarginine)
NC(=N)NCCCC(N=C(O)CCC(O)=O)C(O)=O
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INCHI for NP0334857 (N2-Succinoylarginine)
InChI=1/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H18N4O5
Average Mass274.2770 Da
Monoisotopic Mass274.12772 Da
IUPAC Name5-carbamimidamido-2-[(3-carboxy-1-hydroxypropylidene)amino]pentanoic acid
Traditional Name5-carbamimidamido-2-[(3-carboxy-1-hydroxypropylidene)amino]pentanoic acid
CAS Registry NumberNot Available
SMILES
NC(=N)NCCCC(N=C(O)CCC(O)=O)C(O)=O
InChI Identifier
InChI=1/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)
InChI KeyUMOXFSXIFQOWTD-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentN-acyl-alpha amino acids  
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Fatty amide
    • 

  • N-acyl-amine
    • 

  • Fatty acid
    • 

  • Fatty acyl
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Guanidine
    • 

  • Carboxylic acid
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Carboximidamide
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • 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-3ChemAxon
pKa (Strongest Acidic)3.23ChemAxon
pKa (Strongest Basic)12.16ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area169.09 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity74.78 m³·mol⁻¹ChemAxon
Polarizability27.08 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
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 ReferencesNot Available