ChemSpider 2D Image | 5-[(2-{[(3S)-5-{[(2S)-2-Amino-2-carboxyethyl]amino}-3-carboxy-3-hydroxy-5-oxopentanoyl]amino}ethyl)amino]-2,5-dioxopentanoic acid | C16H24N4O11

5-[(2-{[(3S)-5-{[(2S)-2-Amino-2-carboxyethyl]amino}-3-carboxy-3-hydroxy-5-oxopentanoyl]amino}ethyl)amino]-2,5-dioxopentanoic acid

  • Molecular FormulaC16H24N4O11
  • Average mass448.382 Da
  • Monoisotopic mass448.144165 Da
  • ChemSpider ID25060970

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

5-[(2-{[(3S)-5-{[(2S)-2-Amino-2-carboxyethyl]amino}-3-carboxy-3-hydroxy-5-oxopentanoyl]amino}ethyl)amino]-2,5-dioxopentanoic acid [ACD/IUPAC Name]
5-[(2-{[(3S)-5-{[(2S)-2-Amino-2-carboxyethyl]amino}-3-carboxy-3-hydroxy-5-oxopentanoyl]amino}ethyl)amino]-2,5-dioxopentansäure [German] [ACD/IUPAC Name]
Acide 5-[(2-{[(3S)-5-{[(2S)-2-amino-2-carboxyéthyl]amino}-3-carboxy-3-hydroxy-5-oxopentanoyl]amino}éthyl)amino]-2,5-dioxopentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-[[2-[[(3S)-5-[[(2S)-2-amino-2-carboxyethyl]amino]-3-carboxy-3-hydroxy-1,5-dioxopentyl]amino]ethyl]amino]-2,5-dioxo- [ACD/Index Name]
Se8
staphyloferrin B

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 1008.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 166.7±6.0 kJ/mol
Flash Point: 563.4±34.3 °C
Index of Refraction: 1.574
Molar Refractivity: 96.8±0.3 cm3
#H bond acceptors: 15
#H bond donors: 9
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: -4.13
ACD/LogD (pH 5.5): -8.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 263 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 80.0±3.0 dyne/cm
Molar Volume: 293.1±3.0 cm3

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