3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-methylpropanoic acid

C12H17NO4S — CID 82310398

IUPAC3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-methylpropanoic acid
SMILESCCOC(=O)c1cc(C)sc1NCC(C)C(=O)O
InChIInChI=1S/C12H17NO4S/c1-4-17-12(16)9-5-8(3)18-10(9)13-6-7(2)11(14)15/h5,7,13H,4,6H2,1-3H3,(H,14,15)
InChIKeyTZFHIIPMBJUIDE-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.37
Rot. Bonds6

About 3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-methylpropanoic acid

3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-methylpropanoic acid (PubChem CID 82310398) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-methylpropanoic acid
PubChem CID82310398
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-methylpropanoic acid
SMILESCCOC(=O)c1cc(C)sc1NCC(C)C(=O)O
InChIInChI=1S/C12H17NO4S/c1-4-17-12(16)9-5-8(3)18-10(9)13-6-7(2)11(14)15/h5,7,13H,4,6H2,1-3H3,(H,14,15)
InChIKeyTZFHIIPMBJUIDE-UHFFFAOYSA-N
XLogP2.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2-amino-2-methylpropanoyl)amino]-5-methylthiophene-3-carboxylate
CID 63618036
ethyl 2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-5-methylthiophene-3-carboxylate
CID 63618206
ethyl 2-[(2-aminoacetyl)amino]-5-methylthiophene-3-carboxylate
CID 63619076
4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 831651
ethyl 2-(2-bromobutanoylamino)-5-methylthiophene-3-carboxylate
CID 63617193
ethyl 2-[(2-fluorobenzoyl)amino]-5-methylthiophene-3-carboxylate
CID 759964
6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-6-oxohexanoic acid
CID 63618723
ethyl 5-methyl-2-(thiadiazole-4-carbonylamino)thiophene-3-carboxylate
CID 65216558
ethyl 2-[(1-aminocyclopropanecarbonyl)amino]-5-methylthiophene-3-carboxylate
CID 65457704
ethyl 5-methyl-2-(propylcarbamoylamino)thiophene-3-carboxylate
CID 63616856
ethyl 5-methyl-2-[(1-methylpyrrole-2-carbonyl)amino]thiophene-3-carboxylate
CID 60795100
ethyl 5-methyl-2-(2-propan-2-yloxyethylsulfonylamino)thiophene-3-carboxylate
CID 79592877

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-methylpropanoic acid (CID 82310398) is 3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-methylpropanoic acid is CCOC(=O)c1cc(C)sc1NCC(C)C(=O)O.
What is the InChIKey of 3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-methylpropanoic acid?
The InChIKey is TZFHIIPMBJUIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-4-17-12(16)9-5-8(3)18-10(9)13-6-7(2)11(14)15/h5,7,13H,4,6H2,1-3H3,(H,14,15).
What are the key properties of 3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-methylpropanoic acid?
3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-methylpropanoic acid has a molecular weight of 271.34 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82310398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).