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

C12H15BrN2O5 — CID 119236875

IUPAC3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)CN(C)C(=O)c1ccc(Br)o1)C(=O)O
InChIInChI=1S/C12H15BrN2O5/c1-7(12(18)19)5-14-10(16)6-15(2)11(17)8-3-4-9(13)20-8/h3-4,7H,5-6H2,1-2H3,(H,14,16)(H,18,19)
InChIKeyQEWMXHYGYURASE-UHFFFAOYSA-N
MW347.17 g/mol
LogP0.95
Rot. Bonds6

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

3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]-2-methylpropanoic acid (PubChem CID 119236875) 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]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]-2-methylpropanoic acid
PubChem CID119236875
Molecular FormulaC12H15BrN2O5
Molecular Weight347.17 g/mol
Exact Mass346.02
IUPAC Name3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)CN(C)C(=O)c1ccc(Br)o1)C(=O)O
InChIInChI=1S/C12H15BrN2O5/c1-7(12(18)19)5-14-10(16)6-15(2)11(17)8-3-4-9(13)20-8/h3-4,7H,5-6H2,1-2H3,(H,14,16)(H,18,19)
InChIKeyQEWMXHYGYURASE-UHFFFAOYSA-N
XLogP0.95
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(2-amino-2-phenylethyl)amino]-2-oxoethyl]-5-bromo-N-methylfuran-2-carboxamide
CID 119527431
(2S)-2-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]hexanoic acid
CID 120614545
5-bromo-N-methyl-N-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]furan-2-carboxamide
CID 87021208
5-bromo-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 51307832
5-bromo-N-[2-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 86850963
3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]-methylamino]propanoic acid
CID 119232624
3-[(5-bromofuran-2-carbonyl)-methylamino]propanoic acid
CID 60989511
5-bromo-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 51554035
N-[2-[[1-(aminomethyl)cyclopentyl]amino]-2-oxoethyl]-5-bromo-N-methylfuran-2-carboxamide;hydrochloride
CID 119564929
5-bromo-N-(3-hydroxybutyl)-N-methylfuran-2-carboxamide
CID 111695876
(2S)-3-[(5-bromofuran-2-carbonyl)-cyclopropylamino]-2-methylpropanoic acid
CID 99851755
5-bromo-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 9438199

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]-2-methylpropanoic acid (CID 119236875) is 3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]-2-methylpropanoic acid is CC(CNC(=O)CN(C)C(=O)c1ccc(Br)o1)C(=O)O.
What is the InChIKey of 3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]-2-methylpropanoic acid?
The InChIKey is QEWMXHYGYURASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O5/c1-7(12(18)19)5-14-10(16)6-15(2)11(17)8-3-4-9(13)20-8/h3-4,7H,5-6H2,1-2H3,(H,14,16)(H,18,19).
What are the key properties of 3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]-2-methylpropanoic acid?
3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]-2-methylpropanoic acid has a molecular weight of 347.17 g/mol, XLogP of 0.95, 6 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)-methylamino]acetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 119236875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).