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Boc-l-beta-homovaline

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Name

Boc-l-beta-homovaline

EINECS N/A
CAS No. 183990-64-9 Density 1.062 g/cm3
PSA 75.63000 LogP 2.40130
Solubility N/A Melting Point 115-120℃
Formula C11H21NO4 Boiling Point 360.391 °C at 760 mmHg
Molecular Weight 231.29 Flash Point 171.759 °C
Transport Information N/A Appearance N/A
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 183990-64-9 (BOC-L-BETA-HOMOVALINE) Hazard Symbols N/A
Synonyms

Pentanoicacid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-4-methyl-, (R)-;(3R)-3-[(tert-Butoxycarbonyl)amino]-4-methylpentanoicacid;(R)-3-[(tert-Butoxycarbonyl)amino]-4-methylpentanoic acid;

 

Boc-l-beta-homovaline Specification

The systematic name of Pentanoic acid,3-[[(1,1-dimethylethoxy)carbonyl]amino]-4-methyl-, (3R)- is (3R)-3-[(tert-butoxycarbonyl)amino]-4-methylpentanoic acid. With the CAS registry number 183990-64-9, it is also named as Boc-L-beta-homovaline. The product's categories are β-Homo Amino Acids; Beta Amino Acids. It is solid which is stable under normal temperature and pressure.When use it, people should not breathe dust and avoid contact with skin and eyes. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of Pentanoic acid,3-[[(1,1-dimethylethoxy)carbonyl]amino]-4-methyl-, (3R)- can be summarized as: (1)ACD/LogP: 2.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.93; (4)ACD/LogD (pH 7.4): -0.86; (5)ACD/BCF (pH 5.5): 1.53; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 21.34; (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: 1.461; (14)Molar Refractivity: 59.82 cm3; (15)Molar Volume: 217.8 cm3; (16)Polarizability: 23.71×10-24 cm3; (17)Surface Tension: 36.1 dyne/cm; (18)Density: 1.061 g/cm3; (19)Flash Point: 171.8 °C; (20)Enthalpy of Vaporization: 66.58 kJ/mol; (21)Boiling Point: 360.4 °C at 760 mmHg; (22)Vapour Pressure: 3.59E-06 mmHg at 25°C.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C(OC(C)(C)C)N[C@H](CC(=O)O)C(C)C
2. InChI:InChI=1/C11H21NO4/c1-7(2)8(6-9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t8-/m1/s1
3. InChIKey:LUXMZCJCTUATDM-MRVPVSSYBN
4. Std. InChI:InChI=1S/C11H21NO4/c1-7(2)8(6-9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t8-/m1/s1
5. Std. InChIKey:LUXMZCJCTUATDM-MRVPVSSYSA-N

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