2-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbutanoic acid

C10H13Br2NO3 — CID 62084674

IUPAC2-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1cc(Br)c(Br)o1)C(=O)O
InChIInChI=1S/C10H13Br2NO3/c1-5(2)8(10(14)15)13-4-6-3-7(11)9(12)16-6/h3,5,8,13H,4H2,1-2H3,(H,14,15)
InChIKeyDPUPNULRBAVDIR-UHFFFAOYSA-N
MW355.03 g/mol
LogP3.00
Rot. Bonds5

About 2-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbutanoic acid

2-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbutanoic acid (PubChem CID 62084674) has the molecular formula C10H13Br2NO3 and a molecular weight of 355.03 g/mol. Its IUPAC name is 2-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbutanoic acid
PubChem CID62084674
Molecular FormulaC10H13Br2NO3
Molecular Weight355.03 g/mol
Exact Mass352.93
IUPAC Name2-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1cc(Br)c(Br)o1)C(=O)O
InChIInChI=1S/C10H13Br2NO3/c1-5(2)8(10(14)15)13-4-6-3-7(11)9(12)16-6/h3,5,8,13H,4H2,1-2H3,(H,14,15)
InChIKeyDPUPNULRBAVDIR-UHFFFAOYSA-N
XLogP3.00
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.03
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoic acid
CID 120511144
(2R)-2-[(3,5-dibromo-4-methylphenyl)methylamino]-3-methylbutanoic acid
CID 122072913
(2S)-3-methyl-2-[(5-phenylfuran-2-yl)methylamino]butanoic acid
CID 95003392
2-[(5-bromofuran-2-yl)methylamino]-3-methylpentanoic acid
CID 82344547
N-[(4,5-dibromofuran-2-yl)methyl]-4-phenylbutan-2-amine
CID 62084806
2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
CID 66527400
(2S)-2-[[5-(2,6-difluorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
CID 120510557
(2R)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid
CID 120511042
2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
CID 66528110
(2S)-2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
CID 99124959
N-[(4,5-dibromofuran-2-yl)methyl]-1-thiophen-2-ylethanamine
CID 62084292
(2R)-3-methyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]butanoic acid
CID 99124828

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbutanoic acid (CID 62084674) is 2-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbutanoic acid is CC(C)C(NCc1cc(Br)c(Br)o1)C(=O)O.
What is the InChIKey of 2-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbutanoic acid?
The InChIKey is DPUPNULRBAVDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br2NO3/c1-5(2)8(10(14)15)13-4-6-3-7(11)9(12)16-6/h3,5,8,13H,4H2,1-2H3,(H,14,15).
What are the key properties of 2-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbutanoic acid?
2-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbutanoic acid has a molecular weight of 355.03 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 62084674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).