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

C12H15BrN2O5 — CID 64672081

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

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

3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-3-methylbutanoic acid (PubChem CID 64672081) 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]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-3-methylbutanoic acid
PubChem CID64672081
Molecular FormulaC12H15BrN2O5
Molecular Weight347.17 g/mol
Exact Mass346.02
IUPAC Name3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)CNC(=O)c1ccc(Br)o1
InChIInChI=1S/C12H15BrN2O5/c1-12(2,5-10(17)18)15-9(16)6-14-11(19)7-3-4-8(13)20-7/h3-4H,5-6H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyQQYFGRONCQQVCW-UHFFFAOYSA-N
XLogP1.14
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 ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 62042010
2-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2-methylpropanoic acid
CID 61263565
3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2,2-dimethylpropanoic acid
CID 115427115
5-bromo-N-(2-hydrazinyl-2-oxoethyl)furan-2-carboxamide
CID 10378007
3-[[2-(4-bromophenyl)acetyl]amino]-3-methylbutanoic acid
CID 64670695
5-bromo-N-[2-[(2-hydroxy-2,3-dimethylbutyl)amino]-2-oxoethyl]furan-2-carboxamide
CID 111483687
5-bromo-N-[2-(2-methylprop-2-enylamino)-2-oxoethyl]furan-2-carboxamide
CID 114618727
5-bromo-N-(1-chloro-2-methylpropan-2-yl)furan-2-carboxamide
CID 114294942
3-[(5-bromofuran-2-carbonyl)amino]butanoic acid
CID 43240633
5-bromo-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]furan-2-carboxamide
CID 7978577
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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-3-methylbutanoic acid (CID 64672081) is 3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)CNC(=O)c1ccc(Br)o1.
What is the InChIKey of 3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is QQYFGRONCQQVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O5/c1-12(2,5-10(17)18)15-9(16)6-14-11(19)7-3-4-8(13)20-7/h3-4H,5-6H2,1-2H3,(H,14,19)(H,15,16)(H,17,18).
What are the key properties of 3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-3-methylbutanoic acid?
3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 347.17 g/mol, XLogP of 1.14, 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]-3-methylbutanoic acid is sourced from PubChem (CID 64672081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).