3-[benzyl-[2-(furan-2-yl)-2-hydroxyethyl]amino]propanoic acid

C16H19NO4 — CID 119152156

IUPAC3-[benzyl-[2-(furan-2-yl)-2-hydroxyethyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccccc1)CC(O)c1ccco1
InChIInChI=1S/C16H19NO4/c18-14(15-7-4-10-21-15)12-17(9-8-16(19)20)11-13-5-2-1-3-6-13/h1-7,10,14,18H,8-9,11-12H2,(H,19,20)
InChIKeyGRAYWLOQQZUXCW-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.29
Rot. Bonds8

About 3-[benzyl-[2-(furan-2-yl)-2-hydroxyethyl]amino]propanoic acid

3-[benzyl-[2-(furan-2-yl)-2-hydroxyethyl]amino]propanoic acid (PubChem CID 119152156) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[benzyl-[2-(furan-2-yl)-2-hydroxyethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-[2-(furan-2-yl)-2-hydroxyethyl]amino]propanoic acid
PubChem CID119152156
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-[benzyl-[2-(furan-2-yl)-2-hydroxyethyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccccc1)CC(O)c1ccco1
InChIInChI=1S/C16H19NO4/c18-14(15-7-4-10-21-15)12-17(9-8-16(19)20)11-13-5-2-1-3-6-13/h1-7,10,14,18H,8-9,11-12H2,(H,19,20)
InChIKeyGRAYWLOQQZUXCW-UHFFFAOYSA-N
XLogP2.29
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(furan-2-yl)-2-hydroxyethyl]-methylamino]propanoic acid
CID 82216587
(1R)-2-[benzyl(pyridin-4-ylmethyl)amino]-1-(furan-2-yl)ethanol
CID 97082119
(2R)-1-[benzyl-[2-(furan-2-yl)-2-hydroxyethyl]amino]butan-2-ol
CID 111970128
2-[benzyl(pyridin-3-ylmethyl)amino]-1-(furan-2-yl)ethanol
CID 71922947
azane;3-(dibenzylamino)propanoic acid
CID 162310692
2-[benzyl(3-morpholin-4-ylpropyl)amino]-1-(furan-2-yl)ethanol
CID 75377692
N-benzyl-5-chloro-N-[2-(furan-2-yl)-2-hydroxyethyl]furan-2-carboxamide
CID 111969853
(2R)-1-[benzyl-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]amino]-4-ethoxybutan-2-ol
CID 100668034
(1S)-2-[benzyl-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]amino]-1-(furan-2-yl)ethanol
CID 97005148
3-[benzyl(2-hydroxyethyl)amino]propanoic acid
CID 43841843
N-benzyl-N-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
CID 97011235
(Z)-N-benzyl-N-[2-(furan-2-yl)-2-hydroxyethyl]-2,3-dimethylpent-2-enamide
CID 110025714

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[2-(furan-2-yl)-2-hydroxyethyl]amino]propanoic acid?
The IUPAC name of 3-[benzyl-[2-(furan-2-yl)-2-hydroxyethyl]amino]propanoic acid (CID 119152156) is 3-[benzyl-[2-(furan-2-yl)-2-hydroxyethyl]amino]propanoic acid.
What is the SMILES notation for 3-[benzyl-[2-(furan-2-yl)-2-hydroxyethyl]amino]propanoic acid?
The canonical SMILES for 3-[benzyl-[2-(furan-2-yl)-2-hydroxyethyl]amino]propanoic acid is O=C(O)CCN(Cc1ccccc1)CC(O)c1ccco1.
What is the InChIKey of 3-[benzyl-[2-(furan-2-yl)-2-hydroxyethyl]amino]propanoic acid?
The InChIKey is GRAYWLOQQZUXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c18-14(15-7-4-10-21-15)12-17(9-8-16(19)20)11-13-5-2-1-3-6-13/h1-7,10,14,18H,8-9,11-12H2,(H,19,20).
What are the key properties of 3-[benzyl-[2-(furan-2-yl)-2-hydroxyethyl]amino]propanoic acid?
3-[benzyl-[2-(furan-2-yl)-2-hydroxyethyl]amino]propanoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[2-(furan-2-yl)-2-hydroxyethyl]amino]propanoic acid is sourced from PubChem (CID 119152156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).