L-Aspartic acid,4-methyl ester, hydrochloride (1:1) (16856-13-6)

The L-Aspartic acid,4-methyl ester, hydrochloride (1:1) is an organic compound with the formula C₅H₉NO₄^.HCl. The IUPAC name of this chemical is 2-amino-4-methoxy-4-oxobutanoic acid hydrochloride. With the CAS registry number 16856-13-6, it is also named as 4-Methyl hydrogen L-aspartate HCl. The product's categories are Aspartic acid [Asp, D]; Amino Acids and Derivatives; Amino hydrochloride; A - H; Amino Acids; Modified Amino Acids. It is used as peptide reagent.

The other characteristics of L-Aspartic acid,4-methyl ester, hydrochloride (1:1) can be summarized as: (1)ACD/LogP: -0.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3; (4)ACD/LogD (pH 7.4): -3; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Flash Point: 136.3 °C; (13)Enthalpy of Vaporization: 59.61 kJ/mol; (14)Boiling Point: 301.7 °C at 760 mmHg; (15)Vapour Pressure: 0.000242 mmHg at 25°C; (16)Rotatable Bond Count: 4; (17)Exact Mass: 183.029836; (18)MonoIsotopic Mass: 183.029836; (19)Topological Polar Surface Area: 89.6; (20)Heavy Atom Count: 11; (21)Complexity: 145.

People can use the following data to convert to the molecule structure.
1. SMILES:Cl.O=C(OC)C[C@H](N)C(O)=O
2. InChI:InChI=1/C5H9NO4.ClH/c1-10-4(7)2-3(6)5(8)9;/h3H,2,6H2,1H3,(H,8,9);1H/t3-;/m0./s1