The L-Aspartic acid,1,4-bis(1,1-dimethylethyl) ester, hydrochloride (1:1), with the CAS registry number 1791-13-5, is also known as L-Aspartic acid di-tert-butyl ester hydrochloride. It belongs to the product categories of Amino Acids Derivatives; Amino Acids; Aspartic Acid [Asp, D]; Amino Acids and Derivatives; Amino Acid Derivatives; A - H; Amino Acids; Modified Amino Acids. This chemical's molecular formula is C12H24ClNO4 and molecular weight is 281.78. What's more, its systematic name is called Ditert-butyl (2S)-2-aminobutanedioate hydrochloride.It is white powder.
Physical properties about L-Aspartic acid,1,4-bis(1,1-dimethylethyl) ester, hydrochloride (1:1) are: (1) ACD/LogP: 2.31; (2) # of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.79; (4) ACD/LogD (pH 7.4): 2.3; (5) #H bond acceptors: 5; (6) #H bond donors: 2; (7) #Freely Rotating Bonds: 8; (8) Polar Surface Area: 78.62 Å2; (9) Flash Point: 159.3 °C; (10) Enthalpy of Vaporization: 59.49 kJ/mol; (11) Boiling Point: 339.8 °C at 760 mmHg; (12) Vapour Pressure: 6.39E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1) SMILES: Cl.N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
(2) InChI: InChI=1/C12H23NO4.ClH/c1-11(2,3)16-9(14)7-8(13)10(15)17-12(4,5)6;/h8H,7,13H2,1-6H3;1H/t8-;/m0./s1
(3) InChIKey: GVLZIMQSYQDAHB-QRPNPIFTBM
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