NP-MRD: Showing NP-Card for Lysyl-Phenylalanine (NP0339524)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 22:15:55 UTC

Updated at

2024-09-11 22:15:56 UTC

NP-MRD ID

NP0339524

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lysyl-Phenylalanine

Description

Based on a literature review very few articles have been published on Lysyl-Phenylalanine.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272300482D          

 21 21  0  0  0  0            999 V2000
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  4  0  0  0
 18 14  2  0  0  0  0
 19 14  1  0  0  0  0
 20 15  2  0  0  0  0
 21 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339524

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCCCC(N)C(O)=NC(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C15H23N3O3/c16-9-5-4-8-12(17)14(19)18-13(15(20)21)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10,16-17H2,(H,18,19)(H,20,21)

> <INCHI_KEY>
QCZYYEFXOBKCNQ-UHFFFAOYNA-N

> <FORMULA>
C15H23N3O3

> <MOLECULAR_WEIGHT>
293.367

> <EXACT_MASS>
293.173941613

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
31.770110833642384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2,6-diamino-1-hydroxyhexylidene)amino]-3-phenylpropanoic acid

> <JCHEM_LOGP>
-3.295481230089321

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
4.241893130303728

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.499020351648811

> <JCHEM_PKA_STRONGEST_BASIC>
10.304304409963338

> <JCHEM_POLAR_SURFACE_AREA>
121.92999999999999

> <JCHEM_REFRACTIVITY>
80.2476

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2,6-diamino-1-hydroxyhexylidene)amino]-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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      24.006   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.006   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      10.669   6.160   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      17.338   8.470   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      18.672   4.620   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      20.005   6.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      21.339   6.160   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      22.673   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    2   11                                                       
CONECT    7    3   11                                                       
CONECT    8    4   12                                                       
CONECT    9    5   16                                                       
CONECT   10   11   13                                                       
CONECT   11    6    7   10                                                  
CONECT   12    8   14   17                                                  
CONECT   13   10   15   18                                                  
CONECT   14   12   18   19                                                  
CONECT   15   13   20   21                                                  
CONECT   16    9                                                            
CONECT   17   12                                                            
CONECT   18   13   14                                                       
CONECT   19   14                                                            
CONECT   20   15                                                            
CONECT   21   15                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₃N₃O₃

Average Mass

293.3670 Da

Monoisotopic Mass

293.17394 Da

IUPAC Name

2-[(2,6-diamino-1-hydroxyhexylidene)amino]-3-phenylpropanoic acid

Traditional Name

2-[(2,6-diamino-1-hydroxyhexylidene)amino]-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

NCCCCC(N)C(O)=NC(CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1/C15H23N3O3/c16-9-5-4-8-12(17)14(19)18-13(15(20)21)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10,16-17H2,(H,18,19)(H,20,21)

InChI Key

QCZYYEFXOBKCNQ-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Phenylalanine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
3-phenylpropanoic-acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Benzenoid
Fatty acyl
Amino acid or derivatives
Secondary carboxylic acid amide
Amino acid
Carboxamide group
Carboxylic acid
Monocarboxylic acid or derivatives
Organopnictogen compound
Primary aliphatic amine
Organic oxygen compound
Amine
Organic oxide
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-3.3	ChemAxon
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	10.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.93 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	80.25 m³·mol⁻¹	ChemAxon
Polarizability	31.77 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Lysyl-Phenylalanine (NP0339524)

MOL for NP0339524 (Lysyl-Phenylalanine)

3D MOL for NP0339524 (Lysyl-Phenylalanine)

3D SDF for NP0339524 (Lysyl-Phenylalanine)

3D-SDF for NP0339524 (Lysyl-Phenylalanine)

PDB for NP0339524 (Lysyl-Phenylalanine)

3D PDB for NP0339524 (Lysyl-Phenylalanine)

SMILES for NP0339524 (Lysyl-Phenylalanine)

INCHI for NP0339524 (Lysyl-Phenylalanine)

Structure for NP0339524 (Lysyl-Phenylalanine)

3D Structure for NP0339524 (Lysyl-Phenylalanine)