2-ethyl-2-[[(4-methylthiophen-3-yl)methylcarbamoylamino]methyl]butanoic acid

C14H22N2O3S — CID 115431290

IUPAC2-ethyl-2-[[(4-methylthiophen-3-yl)methylcarbamoylamino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)NCc1cscc1C)C(=O)O
InChIInChI=1S/C14H22N2O3S/c1-4-14(5-2,12(17)18)9-16-13(19)15-6-11-8-20-7-10(11)3/h7-8H,4-6,9H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyLHUVYDJSYIBAJF-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.75
Rot. Bonds7

About 2-ethyl-2-[[(4-methylthiophen-3-yl)methylcarbamoylamino]methyl]butanoic acid

2-ethyl-2-[[(4-methylthiophen-3-yl)methylcarbamoylamino]methyl]butanoic acid (PubChem CID 115431290) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-ethyl-2-[[(4-methylthiophen-3-yl)methylcarbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[(4-methylthiophen-3-yl)methylcarbamoylamino]methyl]butanoic acid
PubChem CID115431290
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name2-ethyl-2-[[(4-methylthiophen-3-yl)methylcarbamoylamino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)NCc1cscc1C)C(=O)O
InChIInChI=1S/C14H22N2O3S/c1-4-14(5-2,12(17)18)9-16-13(19)15-6-11-8-20-7-10(11)3/h7-8H,4-6,9H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyLHUVYDJSYIBAJF-UHFFFAOYSA-N
XLogP2.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-ethyl-2-[[(4-methylthiophen-3-yl)methylcarbamoylamino]methyl]butanoic acid with MolForge

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Related Compounds

2-Ethyl-2-[[[4-(trifluoromethyl)thiophen-3-yl]methylamino]methyl]butanoic acid
CID 122128288
3-[Ethyl(thiophen-3-ylmethylcarbamoyl)amino]propanoic acid
CID 55175060
(2S)-3,3-dimethyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid
CID 55175255
3-[[Methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 61197737
3-[[Methyl(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid
CID 61198287
2-Methyl-3-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid
CID 62670974
4-[Methyl(thiophen-3-ylmethylcarbamoyl)amino]butanoic acid
CID 63244087
2-Methyl-3-[methyl(thiophen-3-ylmethylcarbamoyl)amino]propanoic acid
CID 63244143
2-Methyl-3-(thiophen-3-ylmethylcarbamoylamino)propanoic acid
CID 63244228
3-[Methyl(thiophen-3-ylmethylcarbamoyl)amino]propanoic acid
CID 63244280
3-[Ethyl(thiophen-3-ylmethylcarbamoyl)amino]-2-methylpropanoic acid
CID 63244323
3-[Ethyl(thiophen-3-ylmethylcarbamoyl)amino]butanoic acid
CID 63244368

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(4-methylthiophen-3-yl)methylcarbamoylamino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[(4-methylthiophen-3-yl)methylcarbamoylamino]methyl]butanoic acid (CID 115431290) is 2-ethyl-2-[[(4-methylthiophen-3-yl)methylcarbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[(4-methylthiophen-3-yl)methylcarbamoylamino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[(4-methylthiophen-3-yl)methylcarbamoylamino]methyl]butanoic acid is CCC(CC)(CNC(=O)NCc1cscc1C)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[(4-methylthiophen-3-yl)methylcarbamoylamino]methyl]butanoic acid?
The InChIKey is LHUVYDJSYIBAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-4-14(5-2,12(17)18)9-16-13(19)15-6-11-8-20-7-10(11)3/h7-8H,4-6,9H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-ethyl-2-[[(4-methylthiophen-3-yl)methylcarbamoylamino]methyl]butanoic acid?
2-ethyl-2-[[(4-methylthiophen-3-yl)methylcarbamoylamino]methyl]butanoic acid has a molecular weight of 298.41 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(4-methylthiophen-3-yl)methylcarbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 115431290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).