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Showing NP-Card for N-alpha-Acetylcitrulline (NP0334664)

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Record Information
Version2.0
Created at2024-09-10 19:23:04 UTC
Updated at2024-09-10 19:23:05 UTC
NP-MRD IDNP0334664
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-alpha-Acetylcitrulline
Description Based on a literature review very few articles have been published on N-alpha-Acetylcitrulline.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334664 (N-alpha-Acetylcitrulline)

N-a-acetylcitrulline.mol
  Mrv2104 05252321552D          

 15 14  0  0  0  0            999 V2000
    1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.4125    0.0000 C   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
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  5  8  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 13  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
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3D MOL for NP0334664 (N-alpha-Acetylcitrulline)

Download
3D SDF for NP0334664 (N-alpha-Acetylcitrulline)
N-a-acetylcitrulline.mol
  Mrv2104 05252321552D          

 15 14  0  0  0  0            999 V2000
    1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.4125    0.0000 C   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
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  5  8  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 13  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334664

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)

> <INCHI_KEY>
WMQMIOYQXNRROC-UHFFFAOYNA-N

> <FORMULA>
C8H15N3O4

> <MOLECULAR_WEIGHT>
217.225

> <EXACT_MASS>
217.106255975

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.497687764735122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(carbamoylamino)-2-acetamidopentanoic acid

> <JCHEM_LOGP>
-1.8510329956666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.030159592147145

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.872733207277384

> <JCHEM_PKA_STRONGEST_BASIC>
-1.460434744275114

> <JCHEM_POLAR_SURFACE_AREA>
121.52000000000001

> <JCHEM_REFRACTIVITY>
50.772800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-acetylcitrulline

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334664 (N-alpha-Acetylcitrulline)
Download
PDB for NP0334664 (N-alpha-Acetylcitrulline)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: N-a-acetylcitrulline.mol                          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0       2.001   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.001   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.667  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.667   2.310   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.334   2.310   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -3.334   0.000   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -4.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.668  -2.310   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -6.002   0.000   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       3.334  -0.770   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.668   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.668   1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.002  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    8                                                       
CONECT    6    1                                                            
CONECT    7    1                                                            
CONECT    8    9    5                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12   13    2                                                       
CONECT   13   14   15   12                                                  
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 NP0334664 (N-alpha-Acetylcitrulline)
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SMILES for NP0334664 (N-alpha-Acetylcitrulline)
CC(=O)NC(CCCNC(N)=O)C(O)=O
Download
INCHI for NP0334664 (N-alpha-Acetylcitrulline)
InChI=1/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)
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View in JSmol
Synonyms
ValueSource
N-a-AcetylcitrullineGenerator
N-Α-acetylcitrullineGenerator
Chemical FormulaC8H15N3O4
Average Mass217.2250 Da
Monoisotopic Mass217.10626 Da
IUPAC Name5-(carbamoylamino)-2-acetamidopentanoic acid
Traditional NameN-acetylcitrulline
CAS Registry NumberNot Available
SMILES
CC(=O)NC(CCCNC(N)=O)C(O)=O
InChI Identifier
InChI=1/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)
InChI KeyWMQMIOYQXNRROC-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-1.9ChemAxon
pKa (Strongest Acidic)3.87ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area121.52 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity50.77 m³·mol⁻¹ChemAxon
Polarizability21.5 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 ReferencesNot Available