2-[(2-bromofuran-3-carbonyl)amino]-4-methylsulfonylbutanoic acid

C10H12BrNO6S — CID 106850886

IUPAC2-[(2-bromofuran-3-carbonyl)amino]-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)c1ccoc1Br)C(=O)O
InChIInChI=1S/C10H12BrNO6S/c1-19(16,17)5-3-7(10(14)15)12-9(13)6-2-4-18-8(6)11/h2,4,7H,3,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyMZHNQNKFRMNFQE-UHFFFAOYSA-N
MW354.18 g/mol
LogP0.66
Rot. Bonds6

About 2-[(2-bromofuran-3-carbonyl)amino]-4-methylsulfonylbutanoic acid

2-[(2-bromofuran-3-carbonyl)amino]-4-methylsulfonylbutanoic acid (PubChem CID 106850886) has the molecular formula C10H12BrNO6S and a molecular weight of 354.18 g/mol. Its IUPAC name is 2-[(2-bromofuran-3-carbonyl)amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(2-bromofuran-3-carbonyl)amino]-4-methylsulfonylbutanoic acid
PubChem CID106850886
Molecular FormulaC10H12BrNO6S
Molecular Weight354.18 g/mol
Exact Mass352.96
IUPAC Name2-[(2-bromofuran-3-carbonyl)amino]-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)c1ccoc1Br)C(=O)O
InChIInChI=1S/C10H12BrNO6S/c1-19(16,17)5-3-7(10(14)15)12-9(13)6-2-4-18-8(6)11/h2,4,7H,3,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyMZHNQNKFRMNFQE-UHFFFAOYSA-N
XLogP0.66
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2-bromofuran-3-carbonyl)amino]butanedioic acid
CID 106851140
(2R)-2-[(2-bromofuran-3-carbonyl)amino]butanedioic acid
CID 106851139
2-(furan-3-carbonylamino)-4-methylsulfonylbutanoic acid
CID 18073178
4-methylsulfonyl-2-[(6-oxopyran-3-carbonyl)amino]butanoic acid
CID 43107275
2-[(2-hydroxy-3-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43094510
(2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 25323237
2-[(5-chloro-2-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43102072
2-[(4-hydroxy-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 107670694
2-[(5-fluoro-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 63048065
2-[(3,5-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43098910
2-[(2-chlorofuran-3-carbonyl)amino]pentanoic acid
CID 106683349
2-bromo-N-(4-chlorobutan-2-yl)furan-3-carboxamide
CID 106856184

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromofuran-3-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[(2-bromofuran-3-carbonyl)amino]-4-methylsulfonylbutanoic acid (CID 106850886) is 2-[(2-bromofuran-3-carbonyl)amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(2-bromofuran-3-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[(2-bromofuran-3-carbonyl)amino]-4-methylsulfonylbutanoic acid is CS(=O)(=O)CCC(NC(=O)c1ccoc1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromofuran-3-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The InChIKey is MZHNQNKFRMNFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO6S/c1-19(16,17)5-3-7(10(14)15)12-9(13)6-2-4-18-8(6)11/h2,4,7H,3,5H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(2-bromofuran-3-carbonyl)amino]-4-methylsulfonylbutanoic acid?
2-[(2-bromofuran-3-carbonyl)amino]-4-methylsulfonylbutanoic acid has a molecular weight of 354.18 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromofuran-3-carbonyl)amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 106850886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).