3-[[4-(dimethylsulfamoyl)-5-methylfuran-2-carbonyl]amino]butanoic acid

C12H18N2O6S — CID 119347905

IUPAC3-[[4-(dimethylsulfamoyl)-5-methylfuran-2-carbonyl]amino]butanoic acid
SMILESCc1oc(C(=O)NC(C)CC(=O)O)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C12H18N2O6S/c1-7(5-11(15)16)13-12(17)9-6-10(8(2)20-9)21(18,19)14(3)4/h6-7H,5H2,1-4H3,(H,13,17)(H,15,16)
InChIKeyYJCBTQJHMGDVNT-UHFFFAOYSA-N
MW318.35 g/mol
LogP0.43
Rot. Bonds6

About 3-[[4-(dimethylsulfamoyl)-5-methylfuran-2-carbonyl]amino]butanoic acid

3-[[4-(dimethylsulfamoyl)-5-methylfuran-2-carbonyl]amino]butanoic acid (PubChem CID 119347905) has the molecular formula C12H18N2O6S and a molecular weight of 318.35 g/mol. Its IUPAC name is 3-[[4-(dimethylsulfamoyl)-5-methylfuran-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[4-(dimethylsulfamoyl)-5-methylfuran-2-carbonyl]amino]butanoic acid
PubChem CID119347905
Molecular FormulaC12H18N2O6S
Molecular Weight318.35 g/mol
Exact Mass318.09
IUPAC Name3-[[4-(dimethylsulfamoyl)-5-methylfuran-2-carbonyl]amino]butanoic acid
SMILESCc1oc(C(=O)NC(C)CC(=O)O)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C12H18N2O6S/c1-7(5-11(15)16)13-12(17)9-6-10(8(2)20-9)21(18,19)14(3)4/h6-7H,5H2,1-4H3,(H,13,17)(H,15,16)
InChIKeyYJCBTQJHMGDVNT-UHFFFAOYSA-N
XLogP0.43
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 ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[4-(dimethylsulfamoyl)-5-methylfuran-2-carbonyl]amino]-4-methylpentanoic acid
CID 119364373
(2S)-2-[[4-(dimethylsulfamoyl)-5-methylfuran-2-carbonyl]amino]-4-methylpentanoic acid
CID 119361847
(2R)-2-[[4-(dimethylsulfamoyl)-5-methylfuran-2-carbonyl]amino]-3-phenylpropanoic acid
CID 119367357
N-(1-amino-2,3-dimethylbutan-2-yl)-4-(dimethylsulfamoyl)-5-methylfuran-2-carboxamide;hydrochloride
CID 119609108
6-[[4-(dimethylsulfamoyl)-5-methylfuran-2-carbonyl]amino]hexanoic acid
CID 119352297
N-(2-amino-1-cyclohexylethyl)-4-(dimethylsulfamoyl)-5-methylfuran-2-carboxamide;hydrochloride
CID 119592207
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-(dimethylsulfamoyl)-5-methylfuran-2-carboxamide;hydrochloride
CID 119527350
N-hexan-2-yl-5-methyl-4-sulfamoylfuran-2-carboxamide
CID 65387104
N-[3-(aminomethyl)pentan-3-yl]-4-(dimethylsulfamoyl)-5-methylfuran-2-carboxamide;hydrochloride
CID 119572156
4-[2-hydroxypropyl(methyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62805254
4-(dimethylsulfamoyl)-5-methyl-N-piperidin-3-ylfuran-2-carboxamide
CID 119429351
4-(dimethylsulfamoyl)-5-methyl-N-(3-methyloxan-3-yl)furan-2-carboxamide
CID 146125240

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylsulfamoyl)-5-methylfuran-2-carbonyl]amino]butanoic acid?
The IUPAC name of 3-[[4-(dimethylsulfamoyl)-5-methylfuran-2-carbonyl]amino]butanoic acid (CID 119347905) is 3-[[4-(dimethylsulfamoyl)-5-methylfuran-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-[[4-(dimethylsulfamoyl)-5-methylfuran-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-[[4-(dimethylsulfamoyl)-5-methylfuran-2-carbonyl]amino]butanoic acid is Cc1oc(C(=O)NC(C)CC(=O)O)cc1S(=O)(=O)N(C)C.
What is the InChIKey of 3-[[4-(dimethylsulfamoyl)-5-methylfuran-2-carbonyl]amino]butanoic acid?
The InChIKey is YJCBTQJHMGDVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6S/c1-7(5-11(15)16)13-12(17)9-6-10(8(2)20-9)21(18,19)14(3)4/h6-7H,5H2,1-4H3,(H,13,17)(H,15,16).
What are the key properties of 3-[[4-(dimethylsulfamoyl)-5-methylfuran-2-carbonyl]amino]butanoic acid?
3-[[4-(dimethylsulfamoyl)-5-methylfuran-2-carbonyl]amino]butanoic acid has a molecular weight of 318.35 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylsulfamoyl)-5-methylfuran-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119347905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).