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Search term: RORBERQYRKOCAH-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | Methyl N-benzoyl-O-(2-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-2-oxoethyl)tyrosinate | C30H32N2O7S

Methyl N-benzoyl-O-(2-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-2-oxoethyl)tyrosinate

  • Molecular FormulaC30H32N2O7S
  • Average mass564.649 Da
  • Monoisotopic mass564.192993 Da
  • ChemSpider ID3176547

More details:

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

Methyl N-benzoyl-O-(2-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-2-oxoethyl)tyrosinate [ACD/IUPAC Name]
Methyl-N-benzoyl-O-(2-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-2-oxoethyl)tyrosinat [German] [ACD/IUPAC Name]
N-Benzoyl-O-(2-{[3-(éthoxycarbonyl)-4,5,6,7-tétrahydro-1-benzothiophén-2-yl]amino}-2-oxoéthyl)tyrosinate de méthyle [French] [ACD/IUPAC Name]
Tyrosine, N-benzoyl-O-[2-[[3-(ethoxycarbonyl)-4,5,6,7-tetrahydrobenzo[b]thien-2-yl]amino]-2-oxoethyl]-, methyl ester [ACD/Index Name]
2-{2-[4-(2-Benzoylamino-2-methoxycarbonyl-ethyl)-phenoxy]-acetylamino}-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
methyl 3-[4-({N-[3-(ethoxycarbonyl)(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)]carbamoyl}methoxy)phenyl]-2-(phenylcarbonylamino)propanoate
methyl O-(2-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-2-oxoethyl)-N-(phenylcarbonyl)tyrosinate

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

A0800/0037441 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 831.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 120.8±3.0 kJ/mol
Flash Point: 456.6±34.3 °C
Index of Refraction: 1.615
Molar Refractivity: 152.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 6623.08
ACD/KOC (pH 5.5): 18910.64
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 6623.02
ACD/KOC (pH 7.4): 18910.45
Polar Surface Area: 148 Å2
Polarizability: 60.3±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 436.0±3.0 cm3

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