ChemSpider 2D Image | Neurokinin B | C55H79N13O14S2

Neurokinin B

  • Molecular FormulaC55H79N13O14S2
  • Average mass1210.425 Da
  • Monoisotopic mass1209.531128 Da
  • ChemSpider ID4470819
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

L-Methioninamide, L-α-aspartyl-L-methionyl-L-histidyl-L-α-aspartyl-L-phenylalanyl-L-phenylalanyl-L-valylglycyl-L-leucyl- [ACD/Index Name]
L-α-Asparagyl-L-methionyl-L-histidyl-L-α-asparagyl-L-phenylalanyl-L-phenylalanyl-L-valylglycyl-L-leucyl-L-methioninamid [German] [ACD/IUPAC Name]
L-α-Aspartyl-L-methionyl-L-histidyl-L-α-aspartyl-L-phenylalanyl-L-phenylalanyl-L-valylglycyl-L-leucyl-L-methioninamide [ACD/IUPAC Name]
L-α-Aspartyl-L-méthionyl-L-histidyl-L-α-aspartyl-L-phénylalanyl-L-phénylalanyl-L-valylglycyl-L-leucyl-L-méthioninamide [French] [ACD/IUPAC Name]
Neurokinin B [Wiki]
(3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-(methylsulfanyl)butanamido]-3-(1H-imidazol-4-yl)propanamido]-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-phenylethyl]carbamoyl}propanoic acid
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-hydroxy-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(3H-imidazol-4-yl)propanoyl]amino]-4-[[(2S)-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]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-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]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
(NKB)Asp-Met-His-Asp-Phe-Phe-Val-Gly-Leu-Met-NH2
[86933-75-7]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1582
      Endogenous tachykinin agonist peptide that shows preference for the NK3 receptor (EC50 = 1 nM). Tocris Bioscience 1582
      Endogenous tachykinin peptide Tocris Bioscience 1582
      Peptide Receptors Tocris Bioscience 1582
      Tachykinin Receptors Tocris Bioscience 1582

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 1646.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 271.4±3.0 kJ/mol
Flash Point: 949.3±34.3 °C
Index of Refraction: 1.592
Molar Refractivity: 311.7±0.3 cm3
#H bond acceptors: 27
#H bond donors: 16
#Freely Rotating Bonds: 38
#Rule of 5 Violations: 3
ACD/LogP: 2.89
ACD/LogD (pH 5.5): -1.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 485 Å2
Polarizability: 123.6±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 921.7±3.0 cm3

Click to predict properties on the Chemicalize site





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