D-Aspartic acid,3-methyl-, (3S)-rel- (1114-07-4)

The systematic name of (2R,3S)-2-Amino-3-methylsuccinic acid is (3S)-3-methyl-D-aspartic acid. With the CAS registry number 1114-07-4, it is also named as (3S)-rel-3-Methyl-D-aspartic acid. The product's molecular formula is C₅H₉NO₄ and its molecular weight is 147.13. 

The other characteristics of (2R,3S)-2-Amino-3-methylsuccinic acid can be summarized as: (1)ACD/LogP: -0.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.74; (4)ACD/LogD (pH 7.4): -3.82; (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: 55.84 Å²; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 31.79 cm³; (15)Molar Volume: 104.7 cm³; (16)Polarizability: 12.6×10^-24cm³; (17)Surface Tension: 65.9 dyne/cm; (18)Density: 1.404 g/cm³; (19)Flash Point: 110.6 °C; (20)Enthalpy of Vaporization: 54.7 kJ/mol; (21)Boiling Point: 259.2 °C at 760 mmHg; (22)Vapour Pressure: 0.00395 mmHg at 25 °C.

People can use the following data to convert to the molecule 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+/m0/s1
(3)InChIKey:LXRUAYBIUSUULX-STHAYSLIBJ
(4)Std. InChI:InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3+/m0/s1
(5)Std. InChIKey:LXRUAYBIUSUULX-STHAYSLISA-N