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CAS No.: | 51220-84-9 |
---|---|
Name: | METHYL 4-METHYL-2-([(4-METHYLPHENYL)SULFONYL]AMINO)PENTANOATE |
Article Data: | 19 |
Molecular Structure: | |
Formula: | C14H21NO4S |
Molecular Weight: | 299.391 |
Synonyms: | DL-Leucine,N-[(4-methylphenyl)sulfonyl]-, methyl ester;Methyl 4-methyl-2-([(4-methylphenyl)sulfonyl]amino)pentanoate;Methyl N-[(4-methylphenyl)sulfonyl]leucinate; |
Density: | 1.153 g/cm3 |
Melting Point: | 54-56.5 °C |
Boiling Point: | 411.1 °C at 760 mmHg |
Flash Point: | 202.4 °C |
PSA: | 80.85000 |
LogP: | 3.33270 |
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The Leucine,N-[(4-methylphenyl)sulfonyl]-, methyl ester, with the CAS registry number 51220-84-9, is also known as Methyl 4-methyl-2-([(4-methylphenyl)sulfonyl]amino)pentanoate. This chemical's molecular formula is C14H21NO4S and molecular weight is 299.39. What's more, its systematic name is Methyl N-[(4-methylphenyl)sulfonyl]leucinate.
Physical properties of Leucine,N-[(4-methylphenyl)sulfonyl]-, methyl ester are: (1)ACD/LogP: 3.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.29; (4)ACD/LogD (pH 7.4): 3.28; (5)ACD/BCF (pH 5.5): 186.38; (6)ACD/BCF (pH 7.4): 183.81; (7)ACD/KOC (pH 5.5): 1468.02; (8)ACD/KOC (pH 7.4): 1447.78; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 72.06 Å2; (13)Index of Refraction: 1.513; (14)Molar Refractivity: 78.06 cm3; (15)Molar Volume: 259.5 cm3; (16)Polarizability: 30.94×10-24 cm3; (17)Surface Tension: 39.7 dyne/cm; (18)Density: 1.153 g/cm3; (19)Flash Point: 202.4 °C; (20)Enthalpy of Vaporization: 66.35 kJ/mol; (21)Boiling Point: 411.1 °C at 760 mmHg; (22)Vapour Pressure: 5.72E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ccc(cc1)C)NC(C(=O)OC)CC(C)C
(2)InChI: InChI=1S/C14H21NO4S/c1-10(2)9-13(14(16)19-4)15-20(17,18)12-7-5-11(3)6-8-12/h5-8,10,13,15H,9H2,1-4H3
(3)InChIKey: ZUVVLBGWTRIOFH-UHFFFAOYSA-N