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

C9H10BrNO4 — CID 115731390

IUPAC3-[(5-bromofuran-3-carbonyl)amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)c1coc(Br)c1)C(=O)O
InChIInChI=1S/C9H10BrNO4/c1-5(9(13)14)3-11-8(12)6-2-7(10)15-4-6/h2,4-5H,3H2,1H3,(H,11,12)(H,13,14)
InChIKeyJLHYTMANUGTFDJ-UHFFFAOYSA-N
MW276.09 g/mol
LogP1.49
Rot. Bonds4

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

3-[(5-bromofuran-3-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 115731390) has the molecular formula C9H10BrNO4 and a molecular weight of 276.09 g/mol. Its IUPAC name is 3-[(5-bromofuran-3-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-bromofuran-3-carbonyl)amino]-2-methylpropanoic acid
PubChem CID115731390
Molecular FormulaC9H10BrNO4
Molecular Weight276.09 g/mol
Exact Mass274.98
IUPAC Name3-[(5-bromofuran-3-carbonyl)amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)c1coc(Br)c1)C(=O)O
InChIInChI=1S/C9H10BrNO4/c1-5(9(13)14)3-11-8(12)6-2-7(10)15-4-6/h2,4-5H,3H2,1H3,(H,11,12)(H,13,14)
InChIKeyJLHYTMANUGTFDJ-UHFFFAOYSA-N
XLogP1.49
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.09
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-(2,2-difluoroethyl)furan-3-carboxamide
CID 131041505
(2S)-2-[(5-bromofuran-3-carbonyl)amino]-4-methylpentanoic acid
CID 119361530
2-methyl-3-[(6-oxopyran-3-carbonyl)amino]propanoic acid
CID 62675301
N-(2-amino-2-methylpropyl)-5-bromofuran-3-carboxamide
CID 119627230
3-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoic acid
CID 104850752
2-methyl-3-(1,2-oxazole-4-carbonylamino)propanoic acid
CID 83617820
3-[(4-tert-butylbenzoyl)amino]-2-methylpropanoic acid
CID 55105588
2-methyl-5-[(5-methylfuran-3-carbonyl)amino]pentanoic acid
CID 114819196
2-[2-[(5-bromofuran-3-carbonyl)amino]ethylsulfanyl]acetic acid
CID 115731506
N'-acetyl-5-bromofuran-3-carbohydrazide
CID 130748449
3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylpropanoic acid
CID 63733095
2-methyl-3-[(5-methylsulfonylthiophene-3-carbonyl)amino]propanoic acid
CID 120687505

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromofuran-3-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-bromofuran-3-carbonyl)amino]-2-methylpropanoic acid (CID 115731390) is 3-[(5-bromofuran-3-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-bromofuran-3-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-bromofuran-3-carbonyl)amino]-2-methylpropanoic acid is CC(CNC(=O)c1coc(Br)c1)C(=O)O.
What is the InChIKey of 3-[(5-bromofuran-3-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is JLHYTMANUGTFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO4/c1-5(9(13)14)3-11-8(12)6-2-7(10)15-4-6/h2,4-5H,3H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 3-[(5-bromofuran-3-carbonyl)amino]-2-methylpropanoic acid?
3-[(5-bromofuran-3-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 276.09 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromofuran-3-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 115731390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).