Np mrd loader

Record Information
Version2.0
Created at2022-05-12 15:17:49 UTC
Updated at2022-05-12 15:17:49 UTC
NP-MRD IDNP0136565
Secondary Accession NumbersNone
Natural Product Identification
Common NameLysyltryptophan
DescriptionLys-Trp, also known as lysyl-tryptophan or KW, 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. Lys-Trp is a very strong basic compound (based on its pKa). A dipeptide formed from L-lysine and L-tryptophan residues.
Structure
Thumb
Synonyms
ValueSource
KWChEBI
L-Lys-L-TRPChEBI
L-Lysyl-L-tryptophanChEBI
Lysyl-tryptophanChEBI
LysyltryptophanChEBI
N(2)-L-Tryptophyl-L-lysineMeSH
N2-Tryptophyllysine, (D-tryptophyl-CPD)-isomerMeSH
N2-TryptophyllysineMeSH
Adenosine triphosphate-accelerating peptideMeSH
ATPase-accelerating peptideMeSH
N2-TRP-LysMeSH
K-W dipeptideHMDB
KW dipeptideHMDB
Lys-TrpHMDB
Lysine tryptophan dipeptideHMDB
Lysine-tryptophan dipeptideHMDB
N-L-Lysyl-L-tryptophanHMDB
N-LysyltryptophanHMDB
Chemical FormulaC17H24N4O3
Average Mass332.4040 Da
Monoisotopic Mass332.18484 Da
IUPAC Name(2S)-2-[(2S)-2,6-diaminohexanamido]-3-(1H-indol-3-yl)propanoic acid
Traditional Name(2S)-2-[(2S)-2,6-diaminohexanamido]-3-(1H-indol-3-yl)propanoic acid
CAS Registry NumberNot Available
SMILES
NCCCC[C@H](N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O
InChI Identifier
InChI=1S/C17H24N4O3/c18-8-4-3-6-13(19)16(22)21-15(17(23)24)9-11-10-20-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,15,20H,3-4,6,8-9,18-19H2,(H,21,22)(H,23,24)/t13-,15-/m0/s1
InChI KeyRVKIPWVMZANZLI-ZFWWWQNUSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-l-alpha-amino acid
  • Alpha-amino acid amide
  • Indolyl carboxylic acid derivative
  • Alpha-amino acid or derivatives
  • 3-alkylindole
  • Indole or derivatives
  • Indole
  • N-acyl-amine
  • Substituted pyrrole
  • Fatty acyl
  • Benzenoid
  • Fatty amide
  • Heteroaromatic compound
  • Pyrrole
  • Secondary carboxylic acid amide
  • Amino acid
  • Carboxamide group
  • Amino acid or derivatives
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Primary amine
  • Amine
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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-1.2ALOGPS
logP-1.9ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)3.79ChemAxon
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area134.23 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity90.81 m³·mol⁻¹ChemAxon
Polarizability35.5 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0028962
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3571970
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4369395
PDB IDNot Available
ChEBI ID74569
Good Scents IDNot Available
References
General ReferencesNot Available