3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid

C14H20N2O6S — CID 122087605

IUPAC3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCCOC(=O)c1c(NC(=O)NCC(C)(O)C(=O)O)sc(C)c1C
InChIInChI=1S/C14H20N2O6S/c1-5-22-11(17)9-7(2)8(3)23-10(9)16-13(20)15-6-14(4,21)12(18)19/h21H,5-6H2,1-4H3,(H,18,19)(H2,15,16,20)
InChIKeyHTWIISHWUKBLIM-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.50
Rot. Bonds6

About 3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid

3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 122087605) has the molecular formula C14H20N2O6S and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID122087605
Molecular FormulaC14H20N2O6S
Molecular Weight344.39 g/mol
Exact Mass344.10
IUPAC Name3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCCOC(=O)c1c(NC(=O)NCC(C)(O)C(=O)O)sc(C)c1C
InChIInChI=1S/C14H20N2O6S/c1-5-22-11(17)9-7(2)8(3)23-10(9)16-13(20)15-6-14(4,21)12(18)19/h21H,5-6H2,1-4H3,(H,18,19)(H2,15,16,20)
InChIKeyHTWIISHWUKBLIM-UHFFFAOYSA-N
XLogP1.50
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-hydroxy-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-methylpropanoic acid
CID 122078608
ethyl 2-(benzylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 10544569
ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3631957
ethyl 2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 24630656
3-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122076175
ethyl 4,5-dimethyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylate
CID 903505
ethyl 2-(2-ethylbutanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4583050
ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4688162
ethyl 4,5-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate
CID 2165807
ethyl 2-[[(Z)-but-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 97305660
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 829701
ethyl 2-(6-aminohexanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 61259644

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid (CID 122087605) is 3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid is CCOC(=O)c1c(NC(=O)NCC(C)(O)C(=O)O)sc(C)c1C.
What is the InChIKey of 3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is HTWIISHWUKBLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6S/c1-5-22-11(17)9-7(2)8(3)23-10(9)16-13(20)15-6-14(4,21)12(18)19/h21H,5-6H2,1-4H3,(H,18,19)(H2,15,16,20).
What are the key properties of 3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 344.39 g/mol, XLogP of 1.50, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122087605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).