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Boc-2-methyl-D-phenylalanine

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Name

Boc-2-methyl-D-phenylalanine

EINECS N/A
CAS No. 80102-29-0 Density 1.14 g/cm3
PSA 75.63000 LogP 2.90630
Solubility N/A Melting Point 116 °C
Formula C15H21NO4 Boiling Point 442.5 °C at 760 mmHg
Molecular Weight 279.336 Flash Point 221.4 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 80102-29-0 (BOC-D-2-Methylphe) Hazard Symbols IrritantXi
Synonyms

(R)-2-tert-Butoxycarbonylamino-3-(2-methylphenyl)propionicacid;N-(tert-butoxycarbonyl)-2-methyl-D-phenylalanine;(2R)-3-(2-Methylphenyl)-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoic acid;D-phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-2-methyl-;2-Methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-D-phenylalanine;

 

Boc-2-methyl-D-phenylalanine Specification

The Boc-2-methyl-D-phenylalanine, with the CAS registry number 80102-29-0, has the IUPAC name of N-(tert-butoxycarbonyl)-2-methyl-D-phenylalanine. It belongs to the following product categories: Amino Acids; Phenylalanine analogs and other aromatic alpha amino acids; a-amino. And the molecular formula of the chemical is C15H21NO4.

The characteristics of Boc-2-methyl-D-phenylalanine are as followings: (1)ACD/LogP: 3.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.39; (4)ACD/LogD (pH 7.4): -0.11; (5)ACD/BCF (pH 5.5): 2.19; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 16.11; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 75.28 cm3; (15)Molar Volume: 244.9 cm3; (16)Polarizability: 29.84×10-24cm3; (17)Surface Tension: 43 dyne/cm; (18)Density: 1.14 g/cm3; (19)Flash Point: 221.4 °C; (20)Enthalpy of Vaporization: 73.78 kJ/mol; (21)Boiling Point: 442.5 °C at 760 mmHg; (22)Vapour Pressure: 1.31E-08 mmHg at 25°C. 
   
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1ccccc1C
(2)InChI: InChI=1/C15H21NO4/c1-10-7-5-6-8-11(10)9-12(13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m1/s1
(3)InChIKey: PCGOCPOJLMLJAR-GFCCVEGCBZ

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