ChemSpider 2D Image | (2E)-2-{[(2S)-2-{[(2Z)-2-Acetamido-3-(4-hydroxyphenyl)-2-propenoyl]amino}-3-(4-hydroxyphenyl)propyl]amino}-3-(3,4-dihydroxyphenyl)acrylic acid | C29H29N3O8

(2E)-2-{[(2S)-2-{[(2Z)-2-Acetamido-3-(4-hydroxyphenyl)-2-propenoyl]amino}-3-(4-hydroxyphenyl)propyl]amino}-3-(3,4-dihydroxyphenyl)acrylic acid

  • Molecular FormulaC29H29N3O8
  • Average mass547.556 Da
  • Monoisotopic mass547.195435 Da
  • ChemSpider ID4952498

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2E)-2-{[(2S)-2-{[(2Z)-2-Acetamido-3-(4-hydroxyphenyl)-2-propenoyl]amino}-3-(4-hydroxyphenyl)propyl]amino}-3-(3,4-dihydroxyphenyl)acrylic acid [ACD/IUPAC Name]
(2E)-2-{[(2S)-2-{[(2Z)-2-Acetamido-3-(4-hydroxyphenyl)-2-propenoyl]amino}-3-(4-hydroxyphenyl)propyl]amino}-3-(3,4-dihydroxyphenyl)acrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 2-[[(2S)-2-[[(2Z)-2-(acetylamino)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-(3,4-dihydroxyphenyl)-, (2E)- [ACD/Index Name]
Acide (2E)-2-{[(2S)-2-{[(2Z)-2-acétamido-3-(4-hydroxyphényl)-2-propenoyl]amino}-3-(4-hydroxyphényl)propyl]amino}-3-(3,4-dihydroxyphényl)acrylique [French] [ACD/IUPAC Name]
(2E)-3-(3,4-DIHYDROXYPHENYL)-2-{[(2S)-2-[(2Z)-2-ACETAMIDO-3-(4-HYDROXYPHENYL)PROP-2-ENAMIDO]-3-(4-HYDROXYPHENYL)PROPYL]AMINO}PROP-2-ENOIC ACID
108890-90-0 [RN]
2-[[(2S)-2-[[2-Acetamido-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
K-13 (Ace inhib)
L-Tyrosine, N-acetyl-L-tyrosyl-L-tyrosyl-3-hydroxy-, cyclic (1-3(sup 3))-ether

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

K-13 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 989.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 151.1±3.0 kJ/mol
Flash Point: 552.2±34.3 °C
Index of Refraction: 1.705
Molar Refractivity: 149.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 3.22
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.90
ACD/LogD (pH 7.4): -0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.41
Polar Surface Area: 188 Å2
Polarizability: 59.3±0.5 10-24cm3
Surface Tension: 73.3±3.0 dyne/cm
Molar Volume: 384.5±3.0 cm3

Click to predict properties on the Chemicalize site


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