2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]-3-methylbutanoic acid

C12H18N2O6S — CID 43353960

IUPAC2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1ccc(S(=O)(=O)N(C)C)o1)C(=O)O
InChIInChI=1S/C12H18N2O6S/c1-7(2)10(12(16)17)13-11(15)8-5-6-9(20-8)21(18,19)14(3)4/h5-7,10H,1-4H3,(H,13,15)(H,16,17)
InChIKeyJFNUBEARAPDSOM-UHFFFAOYSA-N
MW318.35 g/mol
LogP0.37
Rot. Bonds6

About 2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]-3-methylbutanoic acid

2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 43353960) has the molecular formula C12H18N2O6S and a molecular weight of 318.35 g/mol. Its IUPAC name is 2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID43353960
Molecular FormulaC12H18N2O6S
Molecular Weight318.35 g/mol
Exact Mass318.09
IUPAC Name2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1ccc(S(=O)(=O)N(C)C)o1)C(=O)O
InChIInChI=1S/C12H18N2O6S/c1-7(2)10(12(16)17)13-11(15)8-5-6-9(20-8)21(18,19)14(3)4/h5-7,10H,1-4H3,(H,13,15)(H,16,17)
InChIKeyJFNUBEARAPDSOM-UHFFFAOYSA-N
XLogP0.37
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]-3-methylbutanoic acid
CID 79009314
(2R)-3-methyl-2-[(5-sulfamoylfuran-2-carbonyl)amino]butanoic acid
CID 119369320
2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]-4-hydroxybutanoic acid
CID 61243288
5-(dimethylsulfamoyl)-N-(2-hydroxypropyl)furan-2-carboxamide
CID 43427872
4-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]-4-phenylbutanoic acid
CID 119201090
(2R)-2-[[5-(methanesulfonamidomethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid
CID 119369372
5-(dimethylsulfamoyl)-N-(2-hydroxy-4-methylpentyl)furan-2-carboxamide
CID 103771245
(2R)-2-[[5-(2-chlorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid
CID 119368356
3-methyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoic acid
CID 119170436
(2S)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid
CID 94317037
2-[4-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]phenyl]-2-methylpropanoic acid
CID 119254007
6-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]hexanoic acid
CID 119219853

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]-3-methylbutanoic acid (CID 43353960) is 2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)c1ccc(S(=O)(=O)N(C)C)o1)C(=O)O.
What is the InChIKey of 2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is JFNUBEARAPDSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6S/c1-7(2)10(12(16)17)13-11(15)8-5-6-9(20-8)21(18,19)14(3)4/h5-7,10H,1-4H3,(H,13,15)(H,16,17).
What are the key properties of 2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]-3-methylbutanoic acid?
2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 318.35 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 43353960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).