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| CAS No.: | 16948-38-2 |
|---|---|
| Name: | BOC-ILE-ONP |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C17H24N2O6 |
| Molecular Weight: | 352.387 |
| Synonyms: | Isoleucine,N-carboxy-, N-tert-butyl p-nitrophenyl ester, L- (8CI);N-tert-Butoxycarbonyl-L-isoleucinep-nitrophenyl ester;Boc-Ile-ONP;Boc-L-isoleucine 4-nitrophenyl ester; |
| EINECS: | 241-020-1 |
| Density: | 1.172g/cm3 |
| Boiling Point: | 487.8 °C at 760 mmHg |
| Flash Point: | 248.8 °C |
| PSA: | 110.45000 |
| LogP: | 4.35370 |
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- Total:26 Page 1 of 1 1
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Specification
The Boc-L-isoleucine 4-nitrophenyl ester with the CAS number 16948-38-2 is also called L-Isoleucine,N-[(1,1-dimethylethoxy)carbonyl]-, 4-nitrophenyl ester. The systematic name is 4-nitrophenyl N-(tert-butoxycarbonyl)-L-isoleucinate. Its molecular formula is C17H24N2O6. The EINECS registry number is 241-020-1. This chemical belongs to the following product categories: (1)Amino Acid Derivatives; (2)Amino Acids.
The properties of the Boc-L-isoleucine 4-nitrophenyl ester are: (1)ACD/LogP: 4.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.29; (4)ACD/LogD (pH 7.4): 4.29; (5)ACD/BCF (pH 5.5): 1065.41; (6)ACD/BCF (pH 7.4): 1065.06; (7)ACD/KOC (pH 5.5): 5113.24; (8)ACD/KOC (pH 7.4): 5111.54; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 101.66 Å2; (13)Index of Refraction: 1.518; (14)Molar Refractivity: 91.08 cm3; (15)Molar Volume: 300.5 cm3; (16)Polarizability: 36.11×10-24cm3; (17)Surface Tension: 41.9 dyne/cm; (18)Enthalpy of Vaporization: 75.38 kJ/mol; (19)Vapour Pressure: 1.15×10-9 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Oc1ccc(cc1)[N+]([O-])=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC
(2)InChI: InChI=1/C17H24N2O6/c1-6-11(2)14(18-16(21)25-17(3,4)5)15(20)24-13-9-7-12(8-10-13)19(22)23/h7-11,14H,6H2,1-5H3,(H,18,21)/t11-,14-/m0/s1
(3)InChIKey: RFSVHANJROIWPM-FZMZJTMJBO