3-[(3-cyanophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid

C21H18N2O6 — CID 70651997

IUPAC3-[(3-cyanophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
SMILESCOc1ccc2oc(C(=O)NC(COCc3cccc(C#N)c3)C(=O)O)cc2c1
InChIInChI=1S/C21H18N2O6/c1-27-16-5-6-18-15(8-16)9-19(29-18)20(24)23-17(21(25)26)12-28-11-14-4-2-3-13(7-14)10-22/h2-9,17H,11-12H2,1H3,(H,23,24)(H,25,26)
InChIKeyLANBWLHFBYDLEI-UHFFFAOYSA-N
MW394.38 g/mol
LogP2.71
Rot. Bonds8

About 3-[(3-cyanophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid

3-[(3-cyanophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid (PubChem CID 70651997) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is 3-[(3-cyanophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-cyanophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
PubChem CID70651997
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name3-[(3-cyanophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
SMILESCOc1ccc2oc(C(=O)NC(COCc3cccc(C#N)c3)C(=O)O)cc2c1
InChIInChI=1S/C21H18N2O6/c1-27-16-5-6-18-15(8-16)9-19(29-18)20(24)23-17(21(25)26)12-28-11-14-4-2-3-13(7-14)10-22/h2-9,17H,11-12H2,1H3,(H,23,24)(H,25,26)
InChIKeyLANBWLHFBYDLEI-UHFFFAOYSA-N
XLogP2.71
TPSA121.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-fluorophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651354
2-[(5-cyano-1-benzofuran-2-carbonyl)amino]-3-phenylmethoxypropanoic acid
CID 56596693
3-[(3-ethoxyphenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651372
3-[(4-ethylphenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70652439
3-[(4-fluorophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651258
(2S)-3-(4-cyanophenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70652438
3-[4-(4-cyanophenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651715
3-[4-[2-carboxy-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]ethyl]phenyl]benzoic acid
CID 70651777
(2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
CID 70651836
2-acetamido-3-[(3-methoxyphenyl)methoxy]propanoic acid
CID 65443170
(2S)-3-[4-(3-carbamoylphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70652418
2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
CID 70651710

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(3-cyanophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid (CID 70651997) is 3-[(3-cyanophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(3-cyanophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(3-cyanophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid is COc1ccc2oc(C(=O)NC(COCc3cccc(C#N)c3)C(=O)O)cc2c1.
What is the InChIKey of 3-[(3-cyanophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?
The InChIKey is LANBWLHFBYDLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-27-16-5-6-18-15(8-16)9-19(29-18)20(24)23-17(21(25)26)12-28-11-14-4-2-3-13(7-14)10-22/h2-9,17H,11-12H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-[(3-cyanophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?
3-[(3-cyanophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid has a molecular weight of 394.38 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 70651997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).