D-Asparagine,N2-acetyl- (26117-27-1)

The Nalpha-Acetyl-D-asparagine, with the CAS registry number 26117-27-1, is also known as 2-(Acetylamino)-4-amino-4-oxobutanoic acid. It belongs to the product categories of A - H; Amino Acids; Modified Amino Acids. Its EINECS number is 247-468-4. This chemical's molecular formula is C₆H₁₀N₂O₄ and molecular weight is 174.15. Its IUPAC name is called (2R)-2-acetamido-4-amino-4-oxobutanoic acid.

Physical properties of Nalpha-Acetyl-D-asparagine: (1)ACD/LogP: -1.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.2; (4)ACD/LogD (pH 7.4): -5.48; (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: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.508; (13)Molar Refractivity: 38.55 cm³; (14)Molar Volume: 129.3 cm³; (15)Surface Tension: 58.1 dyne/cm; (16)Density: 1.346 g/cm³; (17)Flash Point: 309.8 °C; (18)Enthalpy of Vaporization: 95.99 kJ/mol; (19)Boiling Point: 588.7 °C at 760 mmHg; (20)Vapour Pressure: 2.2E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)NC(CC(=O)N)C(=O)O
(2)Isomeric SMILES: CC(=O)N[C@H](CC(=O)N)C(=O)O
(3)InChI: InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m1/s1
(4)InChIKey: HXFOXFJUNFFYMO-SCSAIBSYSA-N