Basic information
- Name:
D-Phenylalanine,N-[(1,1-dimethylethoxy)carbonyl]-3-methyl-
- Superlist Name:
- Boc-3-methyl-D-phenylalanine
- CAS No.:
114873-14-2
- Molecular Structure:
![Molecular Structure of 114873-14-2 (D-Phenylalanine,N-[(1,1-dimethylethoxy)carbonyl]-3-methyl-)](http://www.lookchem.com/300w/2010/073/114873-14-2.jpg)
- Formula:
- C15H21NO4
- Molecular Weight:
- 279.34
- Synonyms:
- (R)-2-tert-Butoxycarbonylamino-3-(3-methylphenyl)propionicacid;N-(tert-butoxycarbonyl)-3-methyl-D-phenylalanine;(2R)-3-(3-Methylphenyl)-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoic acid;3-Methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-D-phenylalanine;D-phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-3-methyl-;N-(tert-Butoxycarbonyl)-3-methyl-D-phenylalanin;N-(tert-Butoxycarbonyl)-3-methyl-D-phenylalanine;3-Methyl-D-phenylalanine, N-BOC protected;
- Density:
- 1.14 g/cm3
- Melting Point:
- 70 °C
- Boiling Point:
- 439.9 °C at 760 mmHg
- Flash Point:
- 219.9 °C
- Hazard Symbols:
Xi
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Specification
The Boc-3-methyl-D-phenylalanine, with the CAS registry number 114873-14-2, has the systematic name of N-(tert-butoxycarbonyl)-3-methyl-D-phenylalanine. It belongs to the following product categories: Amino Acids; Phenylalanine analogs and other aromatic alpha amino acids; Amino Acid Derivatives; a-amino. And the molecular formula of the chemical is C15H21NO4.
The characteristics of Boc-3-methyl-D-phenylalanine are as followings: (1)ACD/LogP: 3.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.38; (4)ACD/LogD (pH 7.4): -0.11; (5)ACD/BCF (pH 5.5): 2.14; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 15.81; (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: 219.9 °C; (20)Enthalpy of Vaporization: 73.46 kJ/mol; (21)Boiling Point: 439.9 °C at 760 mmHg; (22)Vapour Pressure: 1.62E-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)Cc1cccc(c1)C
(2)InChI: InChI=1/C15H21NO4/c1-10-6-5-7-11(8-10)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: HBBXWMALJNZDOM-GFCCVEGCBV