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

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Inherent Properties, Identifiers and References

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ChemSpider ID:	17344955
Empirical Formula:	C₁₄H₁₄D₅NO₄
Molecular Weight:	270.3358
Nominal Mass:	270 Da
Average Mass:	270.3358 Da
Monoisotopic Mass:	270.162792 Da

Quick Links: Permalink Similar Isomers

Systematic Name:

SMILES:

[2H]c1c(c([2H])c([2H])c([2H])c1[2H])C[C@@H](C(=O)O)NC(=O)OC(C)(C)C

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

InChIKey:

ZYJPUMXJBDHSIF-MEKJEUOKFM

Details...

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Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

Boc-Phe-OH-phenyl-d5

L-Phenyl-d5-alanine, N-t-Boc derivative

N-(tert-Butoxycarbonyl)-L-phenyl-d5-alanine

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(Details...)

Predicted Properties

LogP:	ACD/LogP: 2.96	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.89	ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	8.27	ACD/KOC (pH 7.4):	1
#H bond acceptors:	5	#H bond donors:	2
#Freely Rotating Bonds:	6	Polar Surface Area:	55.84 Å²
Index of Refraction:	1.528	Molar Refractivity:	70.45 cm³
Molar Volume:	228.6 cm³	Polarizability:	27.93 10^-24cm³
Surface Tension:	44.2 dyne/cm	Density:	1.182 g/cm³
Flash Point:	211.8 °C	Enthalpy of Vaporization:	71.84 kJ/mol
Boiling Point:	426.6 °C at 760 mmHg	Vapour Pressure:	4.88E-08 mmHg at 25°C

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