3-[[5-(4-acetylphenyl)furan-2-carbonyl]-ethylamino]propanoic acid

C18H19NO5 — CID 119191572

IUPAC3-[[5-(4-acetylphenyl)furan-2-carbonyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccc(-c2ccc(C(C)=O)cc2)o1
InChIInChI=1S/C18H19NO5/c1-3-19(11-10-17(21)22)18(23)16-9-8-15(24-16)14-6-4-13(5-7-14)12(2)20/h4-9H,3,10-11H2,1-2H3,(H,21,22)
InChIKeyQWCIULKAPVMSBK-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.09
Rot. Bonds7

About 3-[[5-(4-acetylphenyl)furan-2-carbonyl]-ethylamino]propanoic acid

3-[[5-(4-acetylphenyl)furan-2-carbonyl]-ethylamino]propanoic acid (PubChem CID 119191572) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 3-[[5-(4-acetylphenyl)furan-2-carbonyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-(4-acetylphenyl)furan-2-carbonyl]-ethylamino]propanoic acid
PubChem CID119191572
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name3-[[5-(4-acetylphenyl)furan-2-carbonyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccc(-c2ccc(C(C)=O)cc2)o1
InChIInChI=1S/C18H19NO5/c1-3-19(11-10-17(21)22)18(23)16-9-8-15(24-16)14-6-4-13(5-7-14)12(2)20/h4-9H,3,10-11H2,1-2H3,(H,21,22)
InChIKeyQWCIULKAPVMSBK-UHFFFAOYSA-N
XLogP3.09
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(dimethylamino)propyl]-N-ethyl-5-(4-ethylphenyl)furan-2-carboxamide
CID 100676417
3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid
CID 120685979
3-[ethyl-(5-nitrofuran-2-carbonyl)amino]propanoic acid
CID 61006997
5-(4-acetylphenyl)-N-[2-(ethylamino)-2-oxoethyl]furan-2-carboxamide
CID 18145659
[2-(ethylamino)-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate
CID 18080567
3-[(4-bromobenzoyl)-ethylamino]propanoic acid
CID 61007317
3-[ethyl-(4-fluorobenzoyl)amino]propanoic acid
CID 61006685
5-(4-acetylphenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylfuran-2-carboxamide
CID 135932309
3-[(5-bromofuran-2-carbonyl)-propylamino]propanoic acid
CID 82325595
5-(4-acetylphenyl)-N-[(2-chlorophenyl)methyl]-N-methylfuran-2-carboxamide
CID 18111471
N-ethyl-5-(4-fluorophenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]furan-2-carboxamide
CID 51182582
(4-methoxycarbonylphenyl)methyl 5-(4-acetylphenyl)furan-2-carboxylate
CID 7728035

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-acetylphenyl)furan-2-carbonyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[5-(4-acetylphenyl)furan-2-carbonyl]-ethylamino]propanoic acid (CID 119191572) is 3-[[5-(4-acetylphenyl)furan-2-carbonyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[5-(4-acetylphenyl)furan-2-carbonyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[5-(4-acetylphenyl)furan-2-carbonyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)c1ccc(-c2ccc(C(C)=O)cc2)o1.
What is the InChIKey of 3-[[5-(4-acetylphenyl)furan-2-carbonyl]-ethylamino]propanoic acid?
The InChIKey is QWCIULKAPVMSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-3-19(11-10-17(21)22)18(23)16-9-8-15(24-16)14-6-4-13(5-7-14)12(2)20/h4-9H,3,10-11H2,1-2H3,(H,21,22).
What are the key properties of 3-[[5-(4-acetylphenyl)furan-2-carbonyl]-ethylamino]propanoic acid?
3-[[5-(4-acetylphenyl)furan-2-carbonyl]-ethylamino]propanoic acid has a molecular weight of 329.35 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-acetylphenyl)furan-2-carbonyl]-ethylamino]propanoic acid is sourced from PubChem (CID 119191572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).