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681809-31-4

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Basic Information
CAS No.: 681809-31-4
Name: (S)-2-(3-TERT-BUTYL-3-METHYLUREIDO)-3,3-DIMETHYLBUTANOIC ACID
Molecular Structure:
Molecular Structure of 681809-31-4 ((S)-2-(3-TERT-BUTYL-3-METHYLUREIDO)-3,3-DIMETHYLBUTANOIC ACID)
Formula: C12H24N2O3
Molecular Weight: 244.334
Synonyms: L-valine, N-[[(1,1-dimethylethyl)methylamino]carbonyl]-3-methyl-;N-[tert-butyl(methyl)carbamoyl]-3-methyl-L-valine;(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethyl-butanoic acid
Density: 1.04 g/cm3
Boiling Point: 414.6 °C at 760 mmHg
Flash Point: 204.6 °C
PSA: 69.64000
LogP: 2.31650
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Specification

The cas register number of (S)-2-(3-tert-Butyl-3-methylureido)-3,3-dimethylbutanoic acid is 681809-31-4. It also can be called as L-valine, N-[[(1,1-dimethylethyl)methylamino]carbonyl]-3-methyl- and the Systematic name about this chemical is (2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethyl-butanoic acid.

Physical properties about (S)-2-(3-tert-Butyl-3-methylureido)-3,3-dimethylbutanoic acid are: (1)ACD/LogP: 2.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.62; (4)#H bond acceptors: 5; (5)#H bond donors: 2; (6)#Freely Rotating Bonds: 4; (7)Polar Surface Area: 69.64Å2; (8)Index of Refraction: 1.477; (9)Molar Refractivity: 66.44 cm3; (10)Molar Volume: 234.9 cm3; (11)Surface Tension: 36.5 dyne/cm; (12)Density: 1.04 g/cm3; (13)Flash Point: 204.6 °C; (14)Enthalpy of Vaporization: 73.24 kJ/mol; (15)Boiling Point: 414.6 °C at 760 mmHg; (16)Vapour Pressure: 4.89E-08 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1.SMILES: CC(C)(C)C(C(=O)O)NC(=O)N(C)C(C)(C)C
2.InChI: InChI=1/C12H24N2O3/c1-11(2,3)8(9(15)16)13-10(17)14(7)12(4,5)6/h8H,1-7H3,(H,13,17)(H,15,16)/t8-/m1/s1 
3.InChIKey: UFZXJCRZPKUAAJ-MRVPVSSYBO
4.Std. InChI: InChI=1S/C12H24N2O3/c1-11(2,3)8(9(15)16)13-10(17)14(7)12(4,5)6/h8H,1-7H3,(H,13,17)(H,15,16)/t8-/m1/s1.