2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid

C14H22N2O4S — CID 65048117

IUPAC2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
SMILESCOCC(NC(=O)Nc1sc(C)c(C)c1C(=O)O)C(C)C
InChIInChI=1S/C14H22N2O4S/c1-7(2)10(6-20-5)15-14(19)16-12-11(13(17)18)8(3)9(4)21-12/h7,10H,6H2,1-5H3,(H,17,18)(H2,15,16,19)
InChIKeyLLUGSUVXJIOEFC-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.86
Rot. Bonds6

About 2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid

2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid (PubChem CID 65048117) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
PubChem CID65048117
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
SMILESCOCC(NC(=O)Nc1sc(C)c(C)c1C(=O)O)C(C)C
InChIInChI=1S/C14H22N2O4S/c1-7(2)10(6-20-5)15-14(19)16-12-11(13(17)18)8(3)9(4)21-12/h7,10H,6H2,1-5H3,(H,17,18)(H2,15,16,19)
InChIKeyLLUGSUVXJIOEFC-UHFFFAOYSA-N
XLogP2.86
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-dimethyl-2-(2-methylpentan-3-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 63114188
2-[(1-carboxy-2-methylpropyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114793
2-(2-methoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63113507
2-[(3-hydroxy-4-methoxybutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 106248370
2-(3-ethylpentan-2-ylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63836800
2-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114330
2-[(2-methoxyacetyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 16777210
4,5-dimethyl-2-(methylcarbamoylamino)thiophene-3-carboxylic acid
CID 55219459
2-[(4-methoxy-4-oxobutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114240
(2S)-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid
CID 65048182
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 107854026
(2R)-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 79010313

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid?
The IUPAC name of 2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid (CID 65048117) is 2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid is COCC(NC(=O)Nc1sc(C)c(C)c1C(=O)O)C(C)C.
What is the InChIKey of 2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid?
The InChIKey is LLUGSUVXJIOEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-7(2)10(6-20-5)15-14(19)16-12-11(13(17)18)8(3)9(4)21-12/h7,10H,6H2,1-5H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid?
2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid has a molecular weight of 314.41 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid is sourced from PubChem (CID 65048117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).