3-amino-3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid

C15H19NO5 — CID 117473267

IUPAC3-amino-3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid
SMILESCC1Cc2c(c(O)c3c(c2C(N)CC(=O)O)OC(C)C3)O1
InChIInChI=1S/C15H19NO5/c1-6-3-8-12(10(16)5-11(17)18)14-9(4-7(2)20-14)13(19)15(8)21-6/h6-7,10,19H,3-5,16H2,1-2H3,(H,17,18)
InChIKeyNTYUESAUFLZENR-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.51
Rot. Bonds3

About 3-amino-3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid

3-amino-3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid (PubChem CID 117473267) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-amino-3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid
PubChem CID117473267
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name3-amino-3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid
SMILESCC1Cc2c(c(O)c3c(c2C(N)CC(=O)O)OC(C)C3)O1
InChIInChI=1S/C15H19NO5/c1-6-3-8-12(10(16)5-11(17)18)14-9(4-7(2)20-14)13(19)15(8)21-6/h6-7,10,19H,3-5,16H2,1-2H3,(H,17,18)
InChIKeyNTYUESAUFLZENR-UHFFFAOYSA-N
XLogP1.51
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid?
The IUPAC name of 3-amino-3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid (CID 117473267) is 3-amino-3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid is CC1Cc2c(c(O)c3c(c2C(N)CC(=O)O)OC(C)C3)O1.
What is the InChIKey of 3-amino-3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid?
The InChIKey is NTYUESAUFLZENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-6-3-8-12(10(16)5-11(17)18)14-9(4-7(2)20-14)13(19)15(8)21-6/h6-7,10,19H,3-5,16H2,1-2H3,(H,17,18).
What are the key properties of 3-amino-3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid?
3-amino-3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid is sourced from PubChem (CID 117473267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).