3-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-ethylamino]propanoic acid

C17H18BrNO5 — CID 119191630

IUPAC3-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccc(COc2cccc(Br)c2)o1
InChIInChI=1S/C17H18BrNO5/c1-2-19(9-8-16(20)21)17(22)15-7-6-14(24-15)11-23-13-5-3-4-12(18)10-13/h3-7,10H,2,8-9,11H2,1H3,(H,20,21)
InChIKeyKSZHPSLMFHSJCA-UHFFFAOYSA-N
MW396.24 g/mol
LogP3.56
Rot. Bonds8

About 3-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-ethylamino]propanoic acid

3-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-ethylamino]propanoic acid (PubChem CID 119191630) has the molecular formula C17H18BrNO5 and a molecular weight of 396.24 g/mol. Its IUPAC name is 3-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-ethylamino]propanoic acid
PubChem CID119191630
Molecular FormulaC17H18BrNO5
Molecular Weight396.24 g/mol
Exact Mass395.04
IUPAC Name3-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccc(COc2cccc(Br)c2)o1
InChIInChI=1S/C17H18BrNO5/c1-2-19(9-8-16(20)21)17(22)15-7-6-14(24-15)11-23-13-5-3-4-12(18)10-13/h3-7,10H,2,8-9,11H2,1H3,(H,20,21)
InChIKeyKSZHPSLMFHSJCA-UHFFFAOYSA-N
XLogP3.56
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-ethylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[ethyl-[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]amino]propanoic acid
CID 119190923
2-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-methylamino]propanoic acid
CID 119209498
5-[(3-bromophenoxy)methyl]-N-(furan-2-ylmethyl)-N-methylfuran-2-carboxamide
CID 55773842
1-[5-[(3-bromophenoxy)methyl]furan-2-yl]-N-methylmethanamine
CID 62459188
2-(3-bromophenoxy)-N,N-diethylacetamide
CID 24689388
methyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]phenoxy]acetate
CID 55779946
[5-[(3-bromophenoxy)methyl]furan-2-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119563369
[5-[(3-bromophenoxy)methyl]furan-2-yl]methanamine
CID 62459720
3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]propanoic acid
CID 126200596
5-[(3-bromophenoxy)methyl]-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]furan-2-carboxamide
CID 55778152
5-[(3-bromophenoxy)methyl]-N-[phenyl(pyridin-4-yl)methyl]furan-2-carboxamide
CID 55773602
5-[(3-bromophenoxy)methyl]-N-(1-methylpyrazol-4-yl)furan-2-carboxamide
CID 60508098

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-ethylamino]propanoic acid (CID 119191630) is 3-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)c1ccc(COc2cccc(Br)c2)o1.
What is the InChIKey of 3-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-ethylamino]propanoic acid?
The InChIKey is KSZHPSLMFHSJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO5/c1-2-19(9-8-16(20)21)17(22)15-7-6-14(24-15)11-23-13-5-3-4-12(18)10-13/h3-7,10H,2,8-9,11H2,1H3,(H,20,21).
What are the key properties of 3-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-ethylamino]propanoic acid?
3-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-ethylamino]propanoic acid has a molecular weight of 396.24 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-ethylamino]propanoic acid is sourced from PubChem (CID 119191630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).