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Showing NP-Card for (S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine (NP0334865)

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Record Information
Version2.0
Created at2024-09-10 22:50:30 UTC
Updated at2024-09-10 22:50:30 UTC
NP-MRD IDNP0334865
Secondary Accession NumbersNone
Natural Product Identification
Common Name(S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine
Description Based on a literature review very few articles have been published on (S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334865 ((S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine)


  Mrv2104 05262301222D          

 13 13  0  0  0  0            999 V2000
   -1.7438    0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438   -0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599   -0.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599    0.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    0.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479    0.0095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857    0.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731    1.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108    0.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -1.4413    0.0000 C   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
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
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3D MOL for NP0334865 ((S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine)

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3D SDF for NP0334865 ((S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine)

  Mrv2104 05262301222D          

 13 13  0  0  0  0            999 V2000
   -1.7438    0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438   -0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599   -0.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599    0.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    0.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479    0.0095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857    0.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731    1.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108    0.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -1.4413    0.0000 C   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
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334865

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(NC1=NC(=O)CN1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C7H11N3O3/c1-4(6(12)13)8-7-9-5(11)3-10(7)2/h4H,3H2,1-2H3,(H,12,13)(H,8,9,11)

> <INCHI_KEY>
SKIVBBIKOOPRPR-UHFFFAOYNA-N

> <FORMULA>
C7H11N3O3

> <MOLECULAR_WEIGHT>
185.183

> <EXACT_MASS>
185.080041226

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.68141560383283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)amino]propanoic acid

> <JCHEM_LOGP>
-2.3333760190244677

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.41178959161682

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.204025231117929

> <JCHEM_PKA_STRONGEST_BASIC>
7.556167012046501

> <JCHEM_POLAR_SURFACE_AREA>
82.0

> <JCHEM_REFRACTIVITY>
43.673100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1-methyl-4-oxo-5H-imidazol-2-yl)amino]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334865 ((S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine)
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PDB for NP0334865 ((S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine)
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      -3.255   0.788   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.255  -0.752   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.792  -1.227   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.891   0.018   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.792   1.258   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0      -4.500   1.697   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       0.649   0.018   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.190   0.018   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.960   1.355   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.960  -1.314   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.190   2.690   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.500   1.355   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.314  -2.690   0.000  0.00  0.00           C+0
CONECT    1    2    5    6                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5    7                                                  
CONECT    5    1    4                                                       
CONECT    6    1                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   11   12                                                  
CONECT   10    8                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    3                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0334865 ((S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine)
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SMILES for NP0334865 ((S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine)
CC(NC1=NC(=O)CN1C)C(O)=O
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INCHI for NP0334865 ((S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine)
InChI=1/C7H11N3O3/c1-4(6(12)13)8-7-9-5(11)3-10(7)2/h4H,3H2,1-2H3,(H,12,13)(H,8,9,11)
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H11N3O3
Average Mass185.1830 Da
Monoisotopic Mass185.08004 Da
IUPAC Name2-[(1-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)amino]propanoic acid
Traditional Name2-[(1-methyl-4-oxo-5H-imidazol-2-yl)amino]propanoic acid
CAS Registry NumberNot Available
SMILES
CC(NC1=NC(=O)CN1C)C(O)=O
InChI Identifier
InChI=1/C7H11N3O3/c1-4(6(12)13)8-7-9-5(11)3-10(7)2/h4H,3H2,1-2H3,(H,12,13)(H,8,9,11)
InChI KeySKIVBBIKOOPRPR-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-2.3ChemAxon
pKa (Strongest Acidic)3.2ChemAxon
pKa (Strongest Basic)7.56ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area82 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.67 m³·mol⁻¹ChemAxon
Polarizability17.68 ųChemAxon
Number of Rings1ChemAxon
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