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Showing NP-Card for Leucyl-Leucine (NP0339521)

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Record Information
Version2.0
Created at2024-09-11 22:15:02 UTC
Updated at2024-09-11 22:15:02 UTC
NP-MRD IDNP0339521
Secondary Accession NumbersNone
Natural Product Identification
Common NameLeucyl-Leucine
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339521 (Leucyl-Leucine)


  Mrv2104 05272300472D          

 17 16  0  0  0  0            999 V2000
   -0.1914   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -3.6020    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
    0.5230   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.1895    0.0000 C   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
    1.2375   -2.3645    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
    1.9520   -3.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  4  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 17 12  1  0  0  0  0
M  END
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3D MOL for NP0339521 (Leucyl-Leucine)

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3D SDF for NP0339521 (Leucyl-Leucine)

  Mrv2104 05272300472D          

 17 16  0  0  0  0            999 V2000
   -0.1914   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -3.6020    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
    0.5230   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.1895    0.0000 C   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
    1.2375   -2.3645    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
    1.9520   -3.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  4  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339521

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)

> <INCHI_KEY>
LCPYQJIKPJDLLB-UHFFFAOYNA-N

> <FORMULA>
C12H24N2O3

> <MOLECULAR_WEIGHT>
244.335

> <EXACT_MASS>
244.178692641

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
27.667424029197157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-4-methylpentanoic acid

> <JCHEM_LOGP>
-0.2590696356566291

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.701477839300153

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7625137848990398

> <JCHEM_PKA_STRONGEST_BASIC>
9.605412659614874

> <JCHEM_POLAR_SURFACE_AREA>
95.91000000000001

> <JCHEM_REFRACTIVITY>
65.66360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339521 (Leucyl-Leucine)
Download
PDB for NP0339521 (Leucyl-Leucine)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -0.357  -9.034   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -9.034   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   0.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.976  -6.724   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       0.976  -8.264   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310   0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.310  -5.954   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.310  -4.414   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.644  -6.724   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       3.644  -3.644   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       0.976  -3.644   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.977   0.206   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.311  -2.104   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    8                                                            
CONECT    5    7    9                                                       
CONECT    6    8   10                                                       
CONECT    7    1    2    5                                                  
CONECT    8    3    4    6                                                  
CONECT    9    5   11   13                                                  
CONECT   10    6   12   14                                                  
CONECT   11    9   14   15                                                  
CONECT   12   10   16   17                                                  
CONECT   13    9                                                            
CONECT   14   10   11                                                       
CONECT   15   11                                                            
CONECT   16   12                                                            
CONECT   17   12                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

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3D PDB for NP0339521 (Leucyl-Leucine)
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SMILES for NP0339521 (Leucyl-Leucine)
CC(C)CC(N)C(O)=NC(CC(C)C)C(O)=O
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INCHI for NP0339521 (Leucyl-Leucine)
InChI=1/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)
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SynonymsNot Available
Chemical FormulaC12H24N2O3
Average Mass244.3350 Da
Monoisotopic Mass244.17869 Da
IUPAC Name2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-4-methylpentanoic acid
Traditional Name2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-4-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)CC(N)C(O)=NC(CC(C)C)C(O)=O
InChI Identifier
InChI=1/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)
InChI KeyLCPYQJIKPJDLLB-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-0.26ChemAxon
pKa (Strongest Acidic)3.76ChemAxon
pKa (Strongest Basic)9.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area95.91 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity65.66 m³·mol⁻¹ChemAxon
Polarizability27.67 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available