3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2,2-dimethylpropanoic acid

C12H15BrN2O5 — CID 115427115

IUPAC3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)CNC(=O)c1ccc(Br)o1)C(=O)O
InChIInChI=1S/C12H15BrN2O5/c1-12(2,11(18)19)6-15-9(16)5-14-10(17)7-3-4-8(13)20-7/h3-4H,5-6H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyFTVLWIUUEPIOPP-UHFFFAOYSA-N
MW347.17 g/mol
LogP1.00
Rot. Bonds6

About 3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2,2-dimethylpropanoic acid

3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 115427115) 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]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2,2-dimethylpropanoic acid
PubChem CID115427115
Molecular FormulaC12H15BrN2O5
Molecular Weight347.17 g/mol
Exact Mass346.02
IUPAC Name3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)CNC(=O)c1ccc(Br)o1)C(=O)O
InChIInChI=1S/C12H15BrN2O5/c1-12(2,11(18)19)6-15-9(16)5-14-10(17)7-3-4-8(13)20-7/h3-4H,5-6H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyFTVLWIUUEPIOPP-UHFFFAOYSA-N
XLogP1.00
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

2-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2-methylpropanoic acid
CID 61263565
5-bromo-N-[2-[(2-hydroxy-2,3-dimethylbutyl)amino]-2-oxoethyl]furan-2-carboxamide
CID 111483687
5-bromo-N-[2-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 103841106
3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 64672081
5-bromo-N-[2-(2-methylprop-2-enylamino)-2-oxoethyl]furan-2-carboxamide
CID 114618727
4-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 62042010
5-bromo-N-(2-hydrazinyl-2-oxoethyl)furan-2-carboxamide
CID 10378007
5-bromo-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]furan-2-carboxamide
CID 7978577
5-bromo-N-(2-methyl-2-methylsulfanylpropyl)furan-2-carboxamide
CID 115665099
5-bromo-N-[2-oxo-2-(2,2,2-trifluoroethoxyamino)ethyl]furan-2-carboxamide
CID 81434793
5-bromo-N-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]furan-2-carboxamide
CID 7964359
5-bromo-N-[2-oxo-2-(1-phenylethylamino)ethyl]furan-2-carboxamide
CID 42909926

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2,2-dimethylpropanoic acid (CID 115427115) is 3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2,2-dimethylpropanoic acid is CC(C)(CNC(=O)CNC(=O)c1ccc(Br)o1)C(=O)O.
What is the InChIKey of 3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is FTVLWIUUEPIOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O5/c1-12(2,11(18)19)6-15-9(16)5-14-10(17)7-3-4-8(13)20-7/h3-4H,5-6H2,1-2H3,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2,2-dimethylpropanoic acid?
3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 347.17 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 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]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115427115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).