Substance P (5-11) - ≥95% , CAS No.51165-09-4

CAS: 51165-09-4 Cat. No.: S990320 PubChem CID: 162632

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)N
• IUPAC Name: (2S)-2-amino-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide
• InChIKey: FHHJIELOJQJHCG-JNRWAQIZSA-N
• INCHI: 1S/C41H60N10O9S/c1-24(2)20-30(40(59)48-28(36(45)55)18-19-61-3)47-35(54)23-46-38(57)31(21-25-10-6-4-7-11-25)50-41(60)32(22-26-12-8-5-9-13-26)51-39(58)29(15-17-34(44)53)49-37(56)27(42)14-16-33(43)52/h4-13,24,27-32H,14-23,42H2,1-3H3,(H2,43,52)(H2,44,53)(H2,45,55)(H,46,57)(H,47,54)(H,48,59)(H,49,56)(H,50,60)(H,51,58)/t27-,28-,29-,30-,31-,32-/m0/s1
• Isomeric SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)N
• Alternate CAS: 51165-09-4
• PubChem CID: 162632
• MeSH Entry Terms: 1-dearginyl-2,4-deprolyl-3-delysine-substance P;1-des-Arg-2,4-des-Pro-3-des-Lys-substance P;SPCTHP;substance P (5-11);substance P (5-11), monotrifluoroacetate;substance P (5-11), trifluoroacetate;substance P C-terminal heptapeptide;substance P,dearginyl(1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Phenylalanine and derivatives Glutamine and derivatives Methionine and derivatives Leucine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Amphetamines and derivatives N-acyl amines Secondary carboxylic acid amides Primary carboxylic acid amides Sulfenyl compounds Dialkylthioethers Hydrocarbon derivatives Monoalkylamines Carbonyl compounds Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-oligopeptide - Phenylalanine or derivatives - Glutamine or derivatives - Leucine or derivatives - Methionine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - N-acyl-amine - Fatty amide - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Secondary carboxylic acid amide - Primary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Thioether - Sulfenyl compound - Dialkylthioether - Organic nitrogen compound - Organonitrogen compound - Primary aliphatic amine - Organooxygen compound - Organosulfur compound - Carbonyl group - Primary amine - Hydrocarbon derivative - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 869.000 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 28
• Exact Mass: 868.427 Da
• Monoisotopic Mass: 868.427 Da
• Topological Polar Surface Area: 355.000 Ų
• Heavy Atom Count: 61
• Formal Charge: 0
• Complexity: 1490.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1