Chemical Properties of Tryptophan-leucine-methionine,N(«alpha»,«epsilon»)-trifluoroacetyl-N-O-permethyl derivative

InChI

InChI=1S/C29H41F3N4O5S/c1-18(2)15-23(25(37)34(4)22(13-14-42-8)27(39)41-7)35(5)26(38)24(36(6)28(40)29(30,31)32)16-19-17-33(3)21-12-10-9-11-20(19)21/h9-12,17-18,22-24H,13-16H2,1-8H3

InChI Key

HEHKKIVIOCVLIT-UHFFFAOYSA-N

Formula

C29H41F3N4O5S

SMILES

COC(=O)C(CCSC)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(Cc1cn(C)c2ccccc12)N(C)C(=O)C(F)(F)F

Molecular Weight¹

614.72

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	1.0969		Relay (1.0) Calculated Property
ΔfG°	-469.29	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1456.88	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	143.37	kJ/mol	Relay (1.0) Calculated Property
IE	7.75	eV	Relay (1.0) Calculated Property
log10WS	-4.08		Relay (1.0) Calculated Property
logPoct/wat	3.736		Crippen Calculated Property
McVol	454.280	ml/mol	McGowan Calculated Property
Pc	195.84	kPa	Relay (1.0-beta) Calculated Property
Inp	[3420.00; 3519.00]
Inp	3420.00		NIST
Inp	3519.00		NIST
Tboil	752.77	K	Relay (1.0) Calculated Property
Tc	1017.64	K	Relay (1.0) Calculated Property
Tfus	376.81	K	Relay (1.0) Calculated Property
Vc	1.572	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Tryptophan-leucine-methionine,N(«alpha»,«epsilon»)-trifluoroacetyl-N-O-permethyl derivative.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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