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

C12H15BrN2O5 — CID 119232624

IUPAC3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CN(C)C(=O)c1ccc(Br)o1
InChIInChI=1S/C12H15BrN2O5/c1-14(6-5-11(17)18)10(16)7-15(2)12(19)8-3-4-9(13)20-8/h3-4H,5-7H2,1-2H3,(H,17,18)
InChIKeyUZSALXLTFYHYNH-UHFFFAOYSA-N
MW347.17 g/mol
LogP1.05
Rot. Bonds6

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

3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]-methylamino]propanoic acid (PubChem CID 119232624) has the molecular formula C12H15BrN2O5 and a molecular weight of 347.17 g/mol. Its IUPAC name is 3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]-methylamino]propanoic acid
PubChem CID119232624
Molecular FormulaC12H15BrN2O5
Molecular Weight347.17 g/mol
Exact Mass346.02
IUPAC Name3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CN(C)C(=O)c1ccc(Br)o1
InChIInChI=1S/C12H15BrN2O5/c1-14(6-5-11(17)18)10(16)7-15(2)12(19)8-3-4-9(13)20-8/h3-4H,5-7H2,1-2H3,(H,17,18)
InChIKeyUZSALXLTFYHYNH-UHFFFAOYSA-N
XLogP1.05
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-bromofuran-2-carbonyl)-methylamino]propanoic acid
CID 60989511
3-[(5-bromofuran-2-carbonyl)-propylamino]propanoic acid
CID 82325595
3-[[2-[benzoyl(methyl)amino]acetyl]-methylamino]propanoic acid
CID 60988422
3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]-2-methylpropanoic acid
CID 119236875
5-bromo-N-(2-ethoxyethyl)-N-methylfuran-2-carboxamide
CID 81055957
3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]-ethylamino]propanoic acid
CID 61007116
5-bromo-N-(3-hydroxybutyl)-N-methylfuran-2-carboxamide
CID 111695876
5-bromo-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 51554035
3-[3-(4-bromophenyl)propanoyl-methylamino]propanoic acid
CID 99849607
2-[1-[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]piperidin-4-yl]acetic acid
CID 119178133
5-bromo-N-methyl-N-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]furan-2-carboxamide
CID 87021208
N-[2-[(2-amino-2-phenylethyl)amino]-2-oxoethyl]-5-bromo-N-methylfuran-2-carboxamide
CID 119527431

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]-methylamino]propanoic acid (CID 119232624) is 3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)CN(C)C(=O)c1ccc(Br)o1.
What is the InChIKey of 3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]-methylamino]propanoic acid?
The InChIKey is UZSALXLTFYHYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O5/c1-14(6-5-11(17)18)10(16)7-15(2)12(19)8-3-4-9(13)20-8/h3-4H,5-7H2,1-2H3,(H,17,18).
What are the key properties of 3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]-methylamino]propanoic acid?
3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]-methylamino]propanoic acid has a molecular weight of 347.17 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]-methylamino]propanoic acid is sourced from PubChem (CID 119232624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).