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Showing NP-Card for L-Acetopine (NP0338166)

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Record Information
Version2.0
Created at2024-09-11 14:08:04 UTC
Updated at2024-09-11 14:08:04 UTC
NP-MRD IDNP0338166
Secondary Accession NumbersNone
Natural Product Identification
Common NameL-Acetopine
Description Based on a literature review very few articles have been published on L-Acetopine.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338166 (L-Acetopine)


  Mrv2104 05262316402D          

 16 15  0  0  0  0            999 V2000
    2.3349   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -0.7145    0.0000 C   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
    0.9059   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 16  7  1  0  0  0  0
M  END
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3D MOL for NP0338166 (L-Acetopine)

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3D SDF for NP0338166 (L-Acetopine)

  Mrv2104 05262316402D          

 16 15  0  0  0  0            999 V2000
    2.3349   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -0.7145    0.0000 C   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
    0.9059   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 16  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338166

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C8H16N4O4/c9-8(10)11-3-1-2-5(7(15)16)12-4-6(13)14/h5,12H,1-4H2,(H,13,14)(H,15,16)(H4,9,10,11)

> <INCHI_KEY>
LJNDQMBPIQGDNB-UHFFFAOYNA-N

> <FORMULA>
C8H16N4O4

> <MOLECULAR_WEIGHT>
232.24

> <EXACT_MASS>
232.117155011

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.88008005356022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-carbamimidamido-2-[(carboxymethyl)amino]pentanoic acid

> <JCHEM_LOGP>
-5.694199486481102

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.3201889092199504

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6025420649978566

> <JCHEM_PKA_STRONGEST_BASIC>
12.187128192501774

> <JCHEM_POLAR_SURFACE_AREA>
148.53

> <JCHEM_REFRACTIVITY>
64.78229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-carbamimidamido-2-[(carboxymethyl)amino]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338166 (L-Acetopine)
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PDB for NP0338166 (L-Acetopine)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       4.358  -2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.025  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.692  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.691  -2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.691  -3.644   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.359  -1.334   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       9.693  -2.104   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       8.359   0.206   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       7.026  -2.104   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       0.357  -1.334   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -3.644  -2.104   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.310   0.206   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.357  -4.414   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.025  -4.414   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1   11                                                       
CONECT    4    6   12                                                       
CONECT    5    2    7   12                                                  
CONECT    6    4   13   14                                                  
CONECT    7    5   15   16                                                  
CONECT    8    9   10   11                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    3    8                                                       
CONECT   12    4    5                                                       
CONECT   13    6                                                            
CONECT   14    6                                                            
CONECT   15    7                                                            
CONECT   16    7                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

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3D PDB for NP0338166 (L-Acetopine)
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SMILES for NP0338166 (L-Acetopine)
NC(=N)NCCCC(NCC(O)=O)C(O)=O
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INCHI for NP0338166 (L-Acetopine)
InChI=1/C8H16N4O4/c9-8(10)11-3-1-2-5(7(15)16)12-4-6(13)14/h5,12H,1-4H2,(H,13,14)(H,15,16)(H4,9,10,11)
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H16N4O4
Average Mass232.2400 Da
Monoisotopic Mass232.11716 Da
IUPAC Name5-carbamimidamido-2-[(carboxymethyl)amino]pentanoic acid
Traditional Name5-carbamimidamido-2-[(carboxymethyl)amino]pentanoic acid
CAS Registry NumberNot Available
SMILES
NC(=N)NCCCC(NCC(O)=O)C(O)=O
InChI Identifier
InChI=1/C8H16N4O4/c9-8(10)11-3-1-2-5(7(15)16)12-4-6(13)14/h5,12H,1-4H2,(H,13,14)(H,15,16)(H4,9,10,11)
InChI KeyLJNDQMBPIQGDNB-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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-5.7ChemAxon
pKa (Strongest Acidic)2.6ChemAxon
pKa (Strongest Basic)12.19ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area148.53 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity64.78 m³·mol⁻¹ChemAxon
Polarizability22.88 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