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

C11H13BrN2O5 — CID 61263565

IUPAC2-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)CNC(=O)c1ccc(Br)o1)C(=O)O
InChIInChI=1S/C11H13BrN2O5/c1-11(2,10(17)18)14-8(15)5-13-9(16)6-3-4-7(12)19-6/h3-4H,5H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyXFLALODZRDDAOI-UHFFFAOYSA-N
MW333.14 g/mol
LogP0.75
Rot. Bonds5

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

2-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2-methylpropanoic acid (PubChem CID 61263565) has the molecular formula C11H13BrN2O5 and a molecular weight of 333.14 g/mol. Its IUPAC name is 2-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2-methylpropanoic acid
PubChem CID61263565
Molecular FormulaC11H13BrN2O5
Molecular Weight333.14 g/mol
Exact Mass332.00
IUPAC Name2-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)CNC(=O)c1ccc(Br)o1)C(=O)O
InChIInChI=1S/C11H13BrN2O5/c1-11(2,10(17)18)14-8(15)5-13-9(16)6-3-4-7(12)19-6/h3-4H,5H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyXFLALODZRDDAOI-UHFFFAOYSA-N
XLogP0.75
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.14
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2,2-dimethylpropanoic acid
CID 115427115
3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 64672081
4-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 62042010
5-bromo-N-[2-(2-methylprop-2-enylamino)-2-oxoethyl]furan-2-carboxamide
CID 114618727
5-bromo-N-(2-hydrazinyl-2-oxoethyl)furan-2-carboxamide
CID 10378007
2-[(2-benzamidoacetyl)amino]-2-methylpropanoic acid
CID 61262989
5-bromo-N-[2-[(2-hydroxy-2,3-dimethylbutyl)amino]-2-oxoethyl]furan-2-carboxamide
CID 111483687
5-bromo-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]furan-2-carboxamide
CID 7978577
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
5-bromo-N-[2-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 103841106
5-bromo-N-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]furan-2-carboxamide
CID 65309872

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2-methylpropanoic acid (CID 61263565) is 2-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2-methylpropanoic acid is CC(C)(NC(=O)CNC(=O)c1ccc(Br)o1)C(=O)O.
What is the InChIKey of 2-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2-methylpropanoic acid?
The InChIKey is XFLALODZRDDAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O5/c1-11(2,10(17)18)14-8(15)5-13-9(16)6-3-4-7(12)19-6/h3-4H,5H2,1-2H3,(H,13,16)(H,14,15)(H,17,18).
What are the key properties of 2-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2-methylpropanoic acid?
2-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2-methylpropanoic acid has a molecular weight of 333.14 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 61263565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).