D-Aspartic acid,3-methyl-, (3S)- (121570-10-3)

The (2S,3R)-2-Amino-3-methylsuccinic acid, with the CAS registry number 121570-10-3, has the systematic name of (3R)-3-methyl-L-aspartic acid. And it is also called (3S)-3-Methyl-D-aspartic acid. The molecular formula of the chemical is C₅H₉NO₄.

The characteristics of (2S,3R)-2-Amino-3-methylsuccinic acid are as followings: (1)ACD/LogP: -0.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4; (4)ACD/LogD (pH 7.4): -4; (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: 4; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 100.62 Å²; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 31.795 cm³; (15)Molar Volume: 104.751 cm³; (16)Polarizability: 12.604×10^-24cm³; (17)Surface Tension: 65.911 dyne/cm; (18)Density: 1.405 g/cm³; (19)Flash Point: 110.567 °C; (20)Enthalpy of Vaporization: 54.699 kJ/mol; (21)Boiling Point: 259.21 °C at 760 mmHg; (22)Vapour Pressure: 0.004 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)[C@H](C)[C@H](N)C(=O)O
(2)InChI: InChI=1/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3+/m1/s1
(3)InChIKey: LXRUAYBIUSUULX-GBXIJSLDBL