3-[(5-bromofuran-2-carbonyl)-propylamino]propanoic acid

C11H14BrNO4 — CID 82325595

IUPAC3-[(5-bromofuran-2-carbonyl)-propylamino]propanoic acid
SMILESCCCN(CCC(=O)O)C(=O)c1ccc(Br)o1
InChIInChI=1S/C11H14BrNO4/c1-2-6-13(7-5-10(14)15)11(16)8-3-4-9(12)17-8/h3-4H,2,5-7H2,1H3,(H,14,15)
InChIKeyPPNWHQCFDZCEST-UHFFFAOYSA-N
MW304.14 g/mol
LogP2.37
Rot. Bonds6

About 3-[(5-bromofuran-2-carbonyl)-propylamino]propanoic acid

3-[(5-bromofuran-2-carbonyl)-propylamino]propanoic acid (PubChem CID 82325595) has the molecular formula C11H14BrNO4 and a molecular weight of 304.14 g/mol. Its IUPAC name is 3-[(5-bromofuran-2-carbonyl)-propylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-bromofuran-2-carbonyl)-propylamino]propanoic acid
PubChem CID82325595
Molecular FormulaC11H14BrNO4
Molecular Weight304.14 g/mol
Exact Mass303.01
IUPAC Name3-[(5-bromofuran-2-carbonyl)-propylamino]propanoic acid
SMILESCCCN(CCC(=O)O)C(=O)c1ccc(Br)o1
InChIInChI=1S/C11H14BrNO4/c1-2-6-13(7-5-10(14)15)11(16)8-3-4-9(12)17-8/h3-4H,2,5-7H2,1H3,(H,14,15)
InChIKeyPPNWHQCFDZCEST-UHFFFAOYSA-N
XLogP2.37
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N,N-dibutylfuran-2-carboxamide
CID 3627667
3-[(5-bromofuran-2-carbonyl)-methylamino]propanoic acid
CID 60989511
3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]-ethylamino]propanoic acid
CID 61007116
N-(3-amino-2,2-dimethylpropyl)-5-bromo-N-propylfuran-2-carboxamide
CID 79667687
3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]-methylamino]propanoic acid
CID 119232624
5-bromo-N,N-bis(3-methylbutyl)furan-2-carboxamide
CID 60653081
5-bromo-N-(2-bromoethyl)-N-ethylfuran-2-carboxamide
CID 80660635
5-amino-N,N-dipropylfuran-2-carboxamide
CID 82344196
5-bromo-N-[3-(diethylamino)propyl]-N-ethylfuran-2-carboxamide
CID 102993497
N,N-dibenzyl-5-bromofuran-2-carboxamide
CID 1042531
3-[(5-chlorofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid
CID 75418009
2-[(5-ethylfuran-2-carbonyl)-propylamino]acetic acid
CID 54898860

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromofuran-2-carbonyl)-propylamino]propanoic acid?
The IUPAC name of 3-[(5-bromofuran-2-carbonyl)-propylamino]propanoic acid (CID 82325595) is 3-[(5-bromofuran-2-carbonyl)-propylamino]propanoic acid.
What is the SMILES notation for 3-[(5-bromofuran-2-carbonyl)-propylamino]propanoic acid?
The canonical SMILES for 3-[(5-bromofuran-2-carbonyl)-propylamino]propanoic acid is CCCN(CCC(=O)O)C(=O)c1ccc(Br)o1.
What is the InChIKey of 3-[(5-bromofuran-2-carbonyl)-propylamino]propanoic acid?
The InChIKey is PPNWHQCFDZCEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4/c1-2-6-13(7-5-10(14)15)11(16)8-3-4-9(12)17-8/h3-4H,2,5-7H2,1H3,(H,14,15).
What are the key properties of 3-[(5-bromofuran-2-carbonyl)-propylamino]propanoic acid?
3-[(5-bromofuran-2-carbonyl)-propylamino]propanoic acid has a molecular weight of 304.14 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromofuran-2-carbonyl)-propylamino]propanoic acid is sourced from PubChem (CID 82325595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).