102783-05-1
C₄H₉NO₃·119.120 g/mol·CID 6971019
IUPAC: (2S,3R)-2-azaniumyl-3-hydroxybutanoate
Also known as: 2S,3R)-2-amino-3-hydroxybutanoic acid, 3aje, L-threonine zwitterion, 3c1n, CHEBI:57926 (+1 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
119.120g/mol
Exact Mass
119.058243Da
Monoisotopic Mass
119.058243Da
XLogP
-2.3
Polar Surface Area
88.0Ų
Complexity
87
Formal Charge
0
H-Bond Donors
2
H-Bond Acceptors
3
Rotatable Bonds
1
Heavy Atoms
8
Stereo Centers
2
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 119.1 g/mol
MW ≤ 500
✓ -2.3
LogP ≤ 5
✓ 2
H-bond donors ≤ 5
✓ 3
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Warning
Hazards
H317May cause an allergic skin reactionH351Suspected of causing cancer
Source: PubChem GHS Classification. Always consult the SDS for handling.
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
Isomers8 compounds with formula C₄H₉NO₃
(2S,3R)-2-amino-3-hydroxybutanoic acid
CID 6288 · 119.1 g/mol
(2S)-2-amino-4-hydroxybutanoic acid
CID 12647 · 119.1 g/mol
2-amino-3-hydroxybutanoic acid
CID 205 · 119.1 g/mol
(2S,3S)-2-amino-3-hydroxybutanoic acid
CID 99289 · 119.1 g/mol
(2R,3S)-2-amino-3-hydroxybutanoic acid
CID 69435 · 119.1 g/mol
4-amino-3-hydroxybutanoic acid
CID 2149 · 119.1 g/mol
2-methyl-2-nitropropan-1-ol
CID 6442 · 119.1 g/mol
(2S)-2-azaniumyl-4-hydroxybutanoate
CID 6971022 · 119.1 g/mol