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ChemSpider ID: |
21170225
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Empirical Formula: |
C14H11D8NO4
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Molecular Weight: |
273.3543
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Nominal Mass: |
273
Da
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Average Mass: |
273.3543
Da
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Monoisotopic Mass: |
273.181622
Da
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Systematic Name: |
2-(tert-butoxycarbonylamino)-2,3,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acid
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SMILES: |
[2H]c1c(c([2H])c([2H])c([2H])c1[2H])C([2H])([2H])[C@]([2H])(NC(=O)OC(C)(C)C)C(O)=O
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InChI: |
InChI=1/C14H19NO4/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m0/s1/i4D,5D,6D,7D,8D,9D2,11D
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InChIKey: |
ZYJPUMXJBDHSIF-ZAYSQZROFE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
Boc-Phe-OH-phenyl-d5-2,3,3-d3
L-Phenyl-d5-alanine-2,3,3-d3, N-t-Boc derivative
N-(tert-Butoxycarbonyl)-L-phenyl-d5-alanine-2,3,3-d3
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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LogP: |
ACD/LogP:
2.96
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
0.89
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ACD/LogD (pH 7.4): |
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ACD/BCF (pH 5.5): |
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ACD/BCF (pH 7.4): |
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ACD/KOC (pH 5.5): |
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ACD/KOC (pH 7.4): |
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#H bond acceptors: |
5
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#H bond donors: |
2
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#Freely Rotating Bonds: |
6
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Polar Surface Area: |
75.63
Å2
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Index of Refraction: |
1.528
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Molar Refractivity: |
70.45
cm3
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Molar Volume: |
228.6
cm3
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Polarizability: |
27.93
10-24cm3
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Surface Tension: |
44.2
dyne/cm
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Density: |
1.195
g/cm3
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Flash Point: |
211.8
°C
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Enthalpy of Vaporization: |
71.84
kJ/mol
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Boiling Point: |
426.6
°C at 760 mmHg
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Vapour Pressure: |
4.88E-08
mmHg at 25°C
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