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154248-99-4

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Basic Information
CAS No.: 154248-99-4
Name: N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-L-valine methyl ester
Article Data: 8
Molecular Structure:
Molecular Structure of 154248-99-4 (N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-L-valine methyl ester)
Formula: C15H25N3O3S
Molecular Weight: 327.448
Synonyms: N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-L-valine methyl ester;N-[[Methyl[[2-(1-methylethyl)-4-thiazolyl]methyl]amino]carbonyl]-L-valine methyl ester
Density: 1.137 g/cm3
Boiling Point: 490.86 °C at 760 mmHg
Flash Point: 250.664 °C
PSA: 99.77000
LogP: 2.99640
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Specification

The CAS register number of N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-L-valine methyl ester is 154248-99-4. It also can be called as L-valine, N-[[methyl[[2-(1-methylethyl)-4-thiazolyl]methyl]amino]carbonyl]-, methyl ester and the systematic name about this chemical is methyl N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinate. It is used as an intermediate in the synthesis of Ritonavir.

Physical properties about N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-L-valine methyl ester are: (1)ACD/LogP: 0.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 35; (6)ACD/BCF (pH 7.4): 35; (7)ACD/KOC (pH 5.5): 444; (8)ACD/KOC (pH 7.4): 446; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 99.77Å2; (13)Index of Refraction: 1.523; (14)Molar Refractivity: 87.931 cm3; (15)Molar Volume: 287.998 cm3; (16)Surface Tension: 41.944 dyne/cm; (17)Density: 1.137 g/cm3; (18)Flash Point: 250.664 °C; (19)Enthalpy of Vaporization: 75.746 kJ/mol; (20)Boiling Point: 490.86 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1.SMILES: O=C(OC)[C@@H](NC(=O)N(Cc1nc(sc1)C(C)C)C)C(C)C
2.InChI: InChI=1/C15H25N3O3S/c1-9(2)12(14(19)21-6)17-15(20)18(5)7-11-8-22-13(16-11)10(3)4/h8-10,12H,7H2,1-6H3,(H,17,20)/t12-/m0/s1 
3.InChIKey: WMOQPDKCUZISQT-LBPRGKRZBO
4.Std. InChI: InChI=1S/C15H25N3O3S/c1-9(2)12(14(19)21-6)17-15(20)18(5)7-11-8-22-13(16-11)10(3)4/h8-10,12H,7H2,1-6H3,(H,17,20)/t12-/m0/s1