(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate
C₉H₁₁NO₃·181.190 g/mol·CID 6942100
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
181.190g/mol
Exact Mass
181.073893Da
Monoisotopic Mass
181.073893Da
XLogP
-1.6
Polar Surface Area
88.0Ų
Complexity
170
Formal Charge
0
H-Bond Donors
2
H-Bond Acceptors
3
Rotatable Bonds
2
Heavy Atoms
13
Stereo Centers
1
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 181.2 g/mol
MW ≤ 500
✓ -1.6
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/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
Isomers8 compounds with formula C₉H₁₁NO₃
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid
CID 6057 · 181.2 g/mol
1-(3,4-dihydroxyphenyl)-2-(methylamino)ethanone
CID 7436 · 181.2 g/mol
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid
CID 71098 · 181.2 g/mol
ethyl N-(3-hydroxyphenyl)carbamate
CID 23548 · 181.2 g/mol
(2-hydroxy-2-phenylethyl) carbamate
CID 7186 · 181.2 g/mol
2-amino-3-(4-hydroxyphenyl)propanoic acid
CID 1153 · 181.2 g/mol
(2S)-2-amino-3-(3-hydroxyphenyl)propanoic acid
CID 6950578 · 181.2 g/mol
2-azaniumyl-3-(4-hydroxyphenyl)propanoate
CID 4300518 · 181.2 g/mol