3-(3,4-dimethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid

C16H17NO6 — CID 645152

IUPAC3-(3,4-dimethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2ccco2)cc1OC
InChIInChI=1S/C16H17NO6/c1-21-12-6-5-10(8-14(12)22-2)11(9-15(18)19)17-16(20)13-4-3-7-23-13/h3-8,11H,9H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyITCRVQYXNASVEK-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.24
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid

3-(3,4-dimethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid (PubChem CID 645152) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid
PubChem CID645152
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name3-(3,4-dimethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2ccco2)cc1OC
InChIInChI=1S/C16H17NO6/c1-21-12-6-5-10(8-14(12)22-2)11(9-15(18)19)17-16(20)13-4-3-7-23-13/h3-8,11H,9H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyITCRVQYXNASVEK-UHFFFAOYSA-N
XLogP2.24
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid (CID 645152) is 3-(3,4-dimethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)c2ccco2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid?
The InChIKey is ITCRVQYXNASVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6/c1-21-12-6-5-10(8-14(12)22-2)11(9-15(18)19)17-16(20)13-4-3-7-23-13/h3-8,11H,9H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid?
3-(3,4-dimethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid has a molecular weight of 319.31 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid is sourced from PubChem (CID 645152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).