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CAS No.: | 26699-00-3 |
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Name: | N-CARBOBENZOXY-L-ISOLEUCINE DICYCLOHEXYLAMMONIUM SALT |
Molecular Structure: | |
Formula: | C14H19NO4·C12H23N |
Molecular Weight: | 446.63 |
Synonyms: | (2S)-2-Benzyloxycarbonylamino-3-methyl-pentanoic acid; N-cyclohexylcyclohexanamine;N-Carbobenzoxy-L-isoleucine dicyclohexylammonium salt; |
EINECS: | 247-910-6 |
Melting Point: | 159-160 °C |
Boiling Point: | 612.2 °C at 760 mmHg |
Flash Point: | 324 °C |
PSA: | 87.66000 |
LogP: | 6.43530 |
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The N-((Benzyloxy)carbonyl)-L-isoleucine, compound with dicyclohexylamine (1:1), with the CAS registry number 26699-00-3, is also known as N-Carbobenzoxy-L-isoleucine dicyclohexylammonium salt. It belongs to the product categories of Amino Acids; Amino Acids (N-Protected); Biochemistry; Cbz-Amino Acids. Its EINECS number is 247-910-6. This chemical's molecular formula is C14H19NO4·C12H23N and molecular weight is 446.62. What's more, its systematic name is (2S)-2-benzyloxycarbonylamino-3-methyl-pentanoic acid; N-cyclohexylcyclohexanamine. It should be sealed and stored at the temperature of 0 - 5 °C.
Physical properties of N-((Benzyloxy)carbonyl)-L-isoleucine, compound with dicyclohexylamine (1:1) are: (1)ACD/LogP: 6.81; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.31; (4)ACD/LogD (pH 7.4): 4.31; (5)#H bond acceptors: 6; (6)#H bond donors: 3; (7)#Freely Rotating Bonds: 9; (8)Polar Surface Area: 87.66 Å2; (9)Flash Point: 324 °C; (10)Enthalpy of Vaporization: 95.55 kJ/mol; (11)Boiling Point: 612.2 °C at 760 mmHg; (12)Vapour Pressure: 7.68E-16 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)CC.C1CCCCC1NC2CCCCC2
(2)Std. InChI: InChI=1S/C14H19NO4.C12H23N/c1-3-10(2)12(13(16)17)15-14(18)19-9-11-7-5-4-6-8-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,10,12H,3,9H2,1-2H3,(H,15,18)(H,16,17);11-13H,1-10H2/t10?,12-;/m0./s1
(3)Std. InChIKey: QWMHUFMEYKIYPC-RLVDVTLISA-N