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| CAS No.: | 183990-64-9 |
|---|---|
| Name: | BOC-L-BETA-HOMOVALINE |
| Molecular Structure: | |
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| Formula: | C11H21NO4 |
| Molecular Weight: | 231.29 |
| 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; |
| Density: | 1.062 g/cm3 |
| Melting Point: | 115-120℃ |
| Boiling Point: | 360.391 °C at 760 mmHg |
| Flash Point: | 171.759 °C |
| Safety: | 22-24/25 |
| PSA: | 75.63000 |
| LogP: | 2.40130 |
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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