3-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid

C19H23NO6 — CID 125154192

IUPAC3-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
SMILESCOc1ccc2oc(C)c(C(=O)N(CCC(=O)O)C[C@H]3CCCO3)c2c1
InChIInChI=1S/C19H23NO6/c1-12-18(15-10-13(24-2)5-6-16(15)26-12)19(23)20(8-7-17(21)22)11-14-4-3-9-25-14/h5-6,10,14H,3-4,7-9,11H2,1-2H3,(H,21,22)/t14-/m1/s1
InChIKeyYTUWUOXANJAKCO-CQSZACIVSA-N
MW361.39 g/mol
LogP2.85
Rot. Bonds7

About 3-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid

3-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid (PubChem CID 125154192) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is 3-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
PubChem CID125154192
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name3-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
SMILESCOc1ccc2oc(C)c(C(=O)N(CCC(=O)O)C[C@H]3CCCO3)c2c1
InChIInChI=1S/C19H23NO6/c1-12-18(15-10-13(24-2)5-6-16(15)26-12)19(23)20(8-7-17(21)22)11-14-4-3-9-25-14/h5-6,10,14H,3-4,7-9,11H2,1-2H3,(H,21,22)/t14-/m1/s1
InChIKeyYTUWUOXANJAKCO-CQSZACIVSA-N
XLogP2.85
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid with MolForge

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Related Compounds

3-[(2,5-dimethylfuran-3-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 4104784
3-[(3,5-dimethoxy-4-methylbenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154089
3-[(3,4-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209792
3-[(3-methylthiophene-2-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124697893
3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 82324599
4-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)amino]butanoic acid
CID 13415654
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379668
2-methyl-N-[[(2S)-oxolan-2-yl]methyl]-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379373
4-methoxy-N,N-bis[[(2S)-oxolan-2-yl]methyl]benzamide
CID 94815353
3-[(6-methylpyridine-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124698719
3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 95540081
3-methoxy-N,N-bis(oxolan-2-ylmethyl)benzamide
CID 51090259

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid?
The IUPAC name of 3-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid (CID 125154192) is 3-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid?
The canonical SMILES for 3-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid is COc1ccc2oc(C)c(C(=O)N(CCC(=O)O)C[C@H]3CCCO3)c2c1.
What is the InChIKey of 3-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid?
The InChIKey is YTUWUOXANJAKCO-CQSZACIVSA-N. The full InChI is InChI=1S/C19H23NO6/c1-12-18(15-10-13(24-2)5-6-16(15)26-12)19(23)20(8-7-17(21)22)11-14-4-3-9-25-14/h5-6,10,14H,3-4,7-9,11H2,1-2H3,(H,21,22)/t14-/m1/s1.
What are the key properties of 3-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid?
3-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid has a molecular weight of 361.39 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 125154192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).