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Showing NP-Card for L-Leucyl-L-proline (NP0334789)

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Record Information
Version2.0
Created at2024-09-10 19:58:22 UTC
Updated at2024-09-10 19:58:22 UTC
NP-MRD IDNP0334789
Secondary Accession NumbersNone
Natural Product Identification
Common NameL-Leucyl-L-proline
Description L-Leucyl-L-proline was first documented in 2009 (PMID: 19182416). Based on a literature review a small amount of articles have been published on L-Leucyl-L-proline (PMID: 35236817) (PMID: 32455784) (PMID: 28176144) (PMID: 21253822).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334789 (L-Leucyl-L-proline)


  Mrv2104 05252322302D          

 16 16  0  0  0  0            999 V2000
   15.4657   -8.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7512   -8.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4657   -7.6593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0367   -8.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7512   -9.7218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3223   -8.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6078   -8.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3223   -9.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1802   -8.8968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1054   -7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4923   -7.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9339   -8.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2664   -9.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0734   -9.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4859   -9.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8900   -7.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9  1  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12  9  1  0  0  0  0
 12 15  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 10  1  0  0  0  0
M  END
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3D MOL for NP0334789 (L-Leucyl-L-proline)

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3D SDF for NP0334789 (L-Leucyl-L-proline)

  Mrv2104 05252322302D          

 16 16  0  0  0  0            999 V2000
   15.4657   -8.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7512   -8.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4657   -7.6593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0367   -8.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7512   -9.7218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3223   -8.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6078   -8.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3223   -9.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1802   -8.8968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1054   -7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4923   -7.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9339   -8.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2664   -9.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0734   -9.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4859   -9.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8900   -7.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9  1  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12  9  1  0  0  0  0
 12 15  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334789

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(N)C(=O)N1CCCC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C11H20N2O3/c1-7(2)6-8(12)10(14)13-5-3-4-9(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)

> <INCHI_KEY>
VTJUNIYRYIAIHF-UHFFFAOYNA-N

> <FORMULA>
C11H20N2O3

> <MOLECULAR_WEIGHT>
228.292

> <EXACT_MASS>
228.147392512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.3516232631619

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carboxylic acid

> <JCHEM_LOGP>
-1.8530815355440537

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.915475102661597

> <JCHEM_PKA_STRONGEST_BASIC>
8.425445457559618

> <JCHEM_POLAR_SURFACE_AREA>
83.63000000000001

> <JCHEM_REFRACTIVITY>
59.15740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
leu-pro

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334789 (L-Leucyl-L-proline)
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PDB for NP0334789 (L-Leucyl-L-proline)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      28.869 -15.837   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.536 -16.607   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      28.869 -14.297   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      26.202 -15.837   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      27.536 -18.147   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      24.868 -16.607   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.535 -15.837   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.868 -18.147   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      30.203 -16.607   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      31.930 -14.475   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      30.786 -13.444   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      31.610 -15.981   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.364 -18.139   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.870 -18.459   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.640 -17.125   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      33.395 -13.999   0.000  0.00  0.00           O+0
CONECT    1    2    3    9                                                  
CONECT    2    1    4    5                                                  
CONECT    3    1                                                            
CONECT    4    2    6                                                       
CONECT    5    2                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    1   12   13                                                  
CONECT   10   11   12   16                                                  
CONECT   11   10                                                            
CONECT   12   10    9   15                                                  
CONECT   13    9   14                                                       
CONECT   14   13   15                                                       
CONECT   15   12   14                                                       
CONECT   16   10                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

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3D PDB for NP0334789 (L-Leucyl-L-proline)
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SMILES for NP0334789 (L-Leucyl-L-proline)
CC(C)CC(N)C(=O)N1CCCC1C(O)=O
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INCHI for NP0334789 (L-Leucyl-L-proline)
InChI=1/C11H20N2O3/c1-7(2)6-8(12)10(14)13-5-3-4-9(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H20N2O3
Average Mass228.2920 Da
Monoisotopic Mass228.14739 Da
IUPAC Name1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carboxylic acid
Traditional Nameleu-pro
CAS Registry NumberNot Available
SMILES
CC(C)CC(N)C(=O)N1CCCC1C(O)=O
InChI Identifier
InChI=1/C11H20N2O3/c1-7(2)6-8(12)10(14)13-5-3-4-9(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)
InChI KeyVTJUNIYRYIAIHF-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)3.92ChemAxon
pKa (Strongest Basic)8.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.63 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity59.16 m³·mol⁻¹ChemAxon
Polarizability24.35 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
  1. Liu S, Yang C, Li H, Bai X, Hu T, Xue X, An J, Zhang Y, Dong X: Alteration of Serum Metabolites in Women of Reproductive Age with Chronic Constipation. Med Sci Monit. 2022 Mar 3;28:e934117. doi: 10.12659/MSM.934117. [PubMed:35236817  ] 
  2. Saadouli I, Zendah El Euch I, Trabelsi E, Mosbah A, Redissi A, Ferjani R, Fhoula I, Cherif A, Sabatier JM, Sewald N, Ouzari HI: Isolation, Characterization and Chemical Synthesis of Large Spectrum Antimicrobial Cyclic Dipeptide (l-leu-l-pro) from Streptomyces misionensisV16R3Y1 Bacteria Extracts. A Novel (1)H NMR Metabolomic Approach. Antibiotics (Basel). 2020 May 21;9(5):270. doi: 10.3390/antibiotics9050270. [PubMed:32455784  ] 
  3. Kalinovskaya NI, Romanenko LA, Kalinovsky AI: Antibacterial low-molecular-weight compounds produced by the marine bacterium Rheinheimera japonica KMM 9513(T). Antonie Van Leeuwenhoek. 2017 May;110(5):719-726. doi: 10.1007/s10482-017-0839-1.  Epub 2017 Feb 7. [PubMed:28176144  ] 
  4. Deutch CE: L-Proline nutrition and catabolism in Staphylococcus saprophyticus. Antonie Van Leeuwenhoek. 2011 May;99(4):781-93. doi: 10.1007/s10482-011-9552-7.  Epub 2011 Jan 21. [PubMed:21253822  ] 
  5. Dahiya R, Kumar A, Gupta R: Synthesis, cytotoxic and antimicrobial screening of a proline-rich cyclopolypeptide. Chem Pharm Bull (Tokyo). 2009 Feb;57(2):214-7. doi: 10.1248/cpb.57.214. [PubMed:19182416  ]