d,l-aspartic acid
C₄H₇NO₄·133.100 g/mol·CID 139060126
IUPAC: (2S)-2-azaniumyl-4-hydroxy-4-oxobutanoate
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
133.100g/mol
Exact Mass
133.037508Da
Monoisotopic Mass
133.037508Da
XLogP
-3.2
Polar Surface Area
105.0Ų
Complexity
127
Formal Charge
0
H-Bond Donors
2
H-Bond Acceptors
4
Rotatable Bonds
2
Heavy Atoms
9
Stereo Centers
1
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 133.1 g/mol
MW ≤ 500
✓ -3.2
LogP ≤ 5
✓ 2
H-bond donors ≤ 5
✓ 4
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
Isomers8 compounds with formula C₄H₇NO₄
(2S)-2-aminobutanedioic acid
CID 5960 · 133.1 g/mol
(2R)-2-aminobutanedioic acid
CID 83887 · 133.1 g/mol
2-aminobutanedioic acid
CID 424 · 133.1 g/mol
2-(carboxymethylamino)acetic acid
CID 8897 · 133.1 g/mol
(3S)-3-azaniumyl-4-hydroxy-4-oxobutanoate
CID 44367445 · 133.1 g/mol
(2S)-2-aminobutanedioate;hydron
CID 173074227 · 133.1 g/mol
ethyl 2-nitroacetate
CID 69379 · 133.1 g/mol
(2R)-2-azaniumyl-4-hydroxy-4-oxobutanoate
CID 139148725 · 133.1 g/mol