N-Methyl-DL-aspartic acid
C₅H₉NO₄·147.130 g/mol·CID 4376
IUPAC: 2-(methylamino)butanedioic acid
Also known as: 17833-53-3, N-methylaspartic acid, EU52DFC4WJ, Aspartic acid, N-methyl-, DTXSID20859971 (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
147.130g/mol
Exact Mass
147.053158Da
Monoisotopic Mass
147.053158Da
XLogP
-3.4
Polar Surface Area
86.6Ų
Complexity
145
Formal Charge
0
H-Bond Donors
3
H-Bond Acceptors
5
Rotatable Bonds
4
Heavy Atoms
10
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 147.1 g/mol
MW ≤ 500
✓ -3.4
LogP ≤ 5
✓ 3
H-bond donors ≤ 5
✓ 5
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Warning
Hazards
H315Causes skin irritationH319Causes serious eye irritationH335May cause respiratory irritation
Source: PubChem GHS Classification. Always consult the SDS for handling.
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)
Isomers8 compounds with formula C₅H₉NO₄
(2S)-2-aminopentanedioic acid
CID 33032 · 147.1 g/mol
(2R)-2-(methylamino)butanedioic acid
CID 22880 · 147.1 g/mol
(2R)-2-aminopentanedioic acid
CID 23327 · 147.1 g/mol
2-aminopentanedioic acid
CID 611 · 147.1 g/mol
(2S)-2-acetamido-3-hydroxypropanoic acid
CID 65249 · 147.1 g/mol
(2S)-3-acetyloxy-2-aminopropanoic acid
CID 99478 · 147.1 g/mol
2-[hydroxy(propan-2-yl)amino]-2-oxoacetic acid
CID 73284 · 147.1 g/mol
(2S)-2-azaniumyl-5-hydroxy-5-oxopentanoate
CID 44272391 · 147.1 g/mol