ChemSpider 2D Image | N,beta,beta-Trimethyl-L-tryptophyl-N-[(3S,4E)-5-carboxy-2-methyl-4-hexen-3-yl]-N,3-dimethyl-L-valinamide | C29H44N4O4

N,β,β-Trimethyl-L-tryptophyl-N-[(3S,4E)-5-carboxy-2-methyl-4-hexen-3-yl]-N,3-dimethyl-L-valinamide

  • Molecular FormulaC29H44N4O4
  • Average mass512.684 Da
  • Monoisotopic mass512.336243 Da
  • ChemSpider ID4509048

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

L-Valinamide, N,β,β-trimethyl-L-tryptophyl-N-[(1S,2E)-3-carboxy-1-(1-methylethyl)-2-buten-1-yl]-N,3-dimethyl- [ACD/Index Name]
N,β,β-Trimethyl-L-tryptophyl-N-[(3S,4E)-5-carboxy-2-methyl-4-hexen-3-yl]-N,3-dimethyl-L-valinamid [German] [ACD/IUPAC Name]
N,β,β-Trimethyl-L-tryptophyl-N-[(3S,4E)-5-carboxy-2-methyl-4-hexen-3-yl]-N,3-dimethyl-L-valinamide [ACD/IUPAC Name]
N,β,β-Triméthyl-L-tryptophyl-N-[(3S,4E)-5-carboxy-2-méthyl-4-hexén-3-yl]-N,3-diméthyl-L-valinamide [French] [ACD/IUPAC Name]
hemiasterlin A
hemiasterlins A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL457755/
N,β,β-trimethyl-L-tryptophyl-N-[(3S,4E)-5-carboxy-2-methylhex-4-en-3-yl]-N,3-dimethyl-L-valinamide

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

NSC695241 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 739.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.2±3.0 kJ/mol
Flash Point: 400.9±32.9 °C
Index of Refraction: 1.559
Molar Refractivity: 147.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 3.71
ACD/KOC (pH 5.5): 17.47
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 3.22
ACD/KOC (pH 7.4): 15.17
Polar Surface Area: 115 Å2
Polarizability: 58.6±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 457.9±3.0 cm3

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