3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]-ethylamino]propanoic acid

C12H15BrN2O5 — CID 61007116

IUPAC3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CNC(=O)c1ccc(Br)o1
InChIInChI=1S/C12H15BrN2O5/c1-2-15(6-5-11(17)18)10(16)7-14-12(19)8-3-4-9(13)20-8/h3-4H,2,5-7H2,1H3,(H,14,19)(H,17,18)
InChIKeyQTOCMASWQYJSCK-UHFFFAOYSA-N
MW347.17 g/mol
LogP1.10
Rot. Bonds7

About 3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]-ethylamino]propanoic acid

3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]-ethylamino]propanoic acid (PubChem CID 61007116) has the molecular formula C12H15BrN2O5 and a molecular weight of 347.17 g/mol. Its IUPAC name is 3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]-ethylamino]propanoic acid
PubChem CID61007116
Molecular FormulaC12H15BrN2O5
Molecular Weight347.17 g/mol
Exact Mass346.02
IUPAC Name3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CNC(=O)c1ccc(Br)o1
InChIInChI=1S/C12H15BrN2O5/c1-2-15(6-5-11(17)18)10(16)7-14-12(19)8-3-4-9(13)20-8/h3-4H,2,5-7H2,1H3,(H,14,19)(H,17,18)
InChIKeyQTOCMASWQYJSCK-UHFFFAOYSA-N
XLogP1.10
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-bromofuran-2-carbonyl)-propylamino]propanoic acid
CID 82325595
5-bromo-N-[2-[methyl(3-phenylpropyl)amino]-2-oxoethyl]furan-2-carboxamide
CID 55707431
3-[(5-bromofuran-2-carbonyl)-methylamino]propanoic acid
CID 60989511
3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]-methylamino]propanoic acid
CID 119232624
4-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 62042010
5-bromo-N-[4-[2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]phenyl]furan-2-carboxamide
CID 78896961
5-bromo-N-(2-bromoethyl)-N-ethylfuran-2-carboxamide
CID 80660635
5-bromo-N-[2-[3-hydroxypropyl(propan-2-yl)amino]-2-oxoethyl]furan-2-carboxamide
CID 61039695
5-bromo-N-[2-(ethylamino)ethyl]furan-2-carboxamide;hydrochloride
CID 119505166
2-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2-methylpropanoic acid
CID 61263565
5-bromo-N-[2-[cyclopropylmethyl(methyl)amino]-2-oxoethyl]furan-2-carboxamide
CID 47263424
5-bromo-N-(3-methyl-2-oxobutyl)furan-2-carboxamide
CID 64997202

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]-ethylamino]propanoic acid (CID 61007116) is 3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)CNC(=O)c1ccc(Br)o1.
What is the InChIKey of 3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]-ethylamino]propanoic acid?
The InChIKey is QTOCMASWQYJSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O5/c1-2-15(6-5-11(17)18)10(16)7-14-12(19)8-3-4-9(13)20-8/h3-4H,2,5-7H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]-ethylamino]propanoic acid?
3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]-ethylamino]propanoic acid has a molecular weight of 347.17 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]-ethylamino]propanoic acid is sourced from PubChem (CID 61007116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).