DL-Allo-isoleucine
C₆H₁₃NO₂·131.170 g/mol·CID 99288
IUPAC: (2S,3R)-2-amino-3-methylpentanoic acid
Also known as: Alloisoleucine, DL-, 05T3WT3PJ1, DL-Alloisoleucine, EINECS 221-464-2, RefChem:554752 (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
131.170g/mol
Exact Mass
131.094629Da
Monoisotopic Mass
131.094629Da
XLogP
-1.7
Polar Surface Area
63.3Ų
Complexity
103
Formal Charge
0
H-Bond Donors
2
H-Bond Acceptors
3
Rotatable Bonds
3
Heavy Atoms
9
Stereo Centers
2
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 131.2 g/mol
MW ≤ 500
✓ -1.7
LogP ≤ 5
✓ 2
H-bond donors ≤ 5
✓ 3
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1
Isomers8 compounds with formula C₆H₁₃NO₂
(2S)-2-amino-4-methylpentanoic acid
CID 6106 · 131.2 g/mol
(2S,3S)-2-amino-3-methylpentanoic acid
CID 6306 · 131.2 g/mol
6-aminohexanoic acid
CID 564 · 131.2 g/mol
(2R)-2-amino-4-methylpentanoic acid
CID 439524 · 131.2 g/mol
(2S)-2-aminohexanoic acid
CID 21236 · 131.2 g/mol
2-amino-3-methylpentanoic acid
CID 791 · 131.2 g/mol
2-morpholin-4-ylethanol
CID 61163 · 131.2 g/mol
(2S)-2-azaniumyl-4-methylpentanoate
CID 7045798 · 131.2 g/mol