2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid

C13H20N2O5S — CID 107866412

IUPAC2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
SMILESCCC(CO)(CO)NC(=O)Nc1sc(C)c(C)c1C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-4-13(5-16,6-17)15-12(20)14-10-9(11(18)19)7(2)8(3)21-10/h16-17H,4-6H2,1-3H3,(H,18,19)(H2,14,15,20)
InChIKeyZNOSSXJHUFQOME-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.32
Rot. Bonds6

About 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid

2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid (PubChem CID 107866412) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
PubChem CID107866412
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
SMILESCCC(CO)(CO)NC(=O)Nc1sc(C)c(C)c1C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-4-13(5-16,6-17)15-12(20)14-10-9(11(18)19)7(2)8(3)21-10/h16-17H,4-6H2,1-3H3,(H,18,19)(H2,14,15,20)
InChIKeyZNOSSXJHUFQOME-UHFFFAOYSA-N
XLogP1.32
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 107854026
4,5-dimethyl-2-(methylcarbamoylamino)thiophene-3-carboxylic acid
CID 55219459
4,5-dimethyl-2-(2-methylpentan-3-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 63114188
2-(3-ethylpentan-2-ylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63836800
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114088
2-(cyclobutylmethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63114078
2-(2-methoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63113507
2-[(1-carboxy-2-methylpropyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114793
2-(4-aminobutylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63114273
2-[(2-methoxyacetyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 16777210
2-(2-butoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63114436
2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 43356752

Frequently Asked Questions

What is the IUPAC name of 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid?
The IUPAC name of 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid (CID 107866412) is 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid is CCC(CO)(CO)NC(=O)Nc1sc(C)c(C)c1C(=O)O.
What is the InChIKey of 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid?
The InChIKey is ZNOSSXJHUFQOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-4-13(5-16,6-17)15-12(20)14-10-9(11(18)19)7(2)8(3)21-10/h16-17H,4-6H2,1-3H3,(H,18,19)(H2,14,15,20).
What are the key properties of 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid?
2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 1.32, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid is sourced from PubChem (CID 107866412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).