2-[(1-thiophen-2-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid

C13H20N2O3S — CID 65226264

IUPAC2-[(1-thiophen-2-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid
SMILESCCC(CNC(=O)NC(C)Cc1cccs1)C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-3-10(12(16)17)8-14-13(18)15-9(2)7-11-5-4-6-19-11/h4-6,9-10H,3,7-8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyJWRVGFMHWQLADJ-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.09
Rot. Bonds7

About 2-[(1-thiophen-2-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid

2-[(1-thiophen-2-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid (PubChem CID 65226264) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[(1-thiophen-2-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(1-thiophen-2-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid
PubChem CID65226264
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-[(1-thiophen-2-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid
SMILESCCC(CNC(=O)NC(C)Cc1cccs1)C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-3-10(12(16)17)8-14-13(18)15-9(2)7-11-5-4-6-19-11/h4-6,9-10H,3,7-8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyJWRVGFMHWQLADJ-UHFFFAOYSA-N
XLogP2.09
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 55171571
2-[[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]methyl]butanoic acid
CID 65223899
1-(thiophen-2-ylmethyl)-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 45497246
1-butyl-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 115579833
3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 55171570
(2S)-3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)propanoic acid
CID 63292410
1-(1-phenylbutyl)-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 112820242
2-[[[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]amino]methyl]pentanoic acid
CID 79491922
2,3-dimethyl-4-oxo-4-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)but-2-enoic acid
CID 76994566
2-[methyl(1-thiophen-2-ylpropan-2-ylcarbamoyl)amino]propanoic acid
CID 63292232
methane;N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 159530206
(2S)-2-amino-3-methyl-N-(1-thiophen-2-ylpropan-2-yl)pentanamide
CID 61174235

Frequently Asked Questions

What is the IUPAC name of 2-[(1-thiophen-2-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid?
The IUPAC name of 2-[(1-thiophen-2-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid (CID 65226264) is 2-[(1-thiophen-2-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid.
What is the SMILES notation for 2-[(1-thiophen-2-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid?
The canonical SMILES for 2-[(1-thiophen-2-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid is CCC(CNC(=O)NC(C)Cc1cccs1)C(=O)O.
What is the InChIKey of 2-[(1-thiophen-2-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid?
The InChIKey is JWRVGFMHWQLADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-3-10(12(16)17)8-14-13(18)15-9(2)7-11-5-4-6-19-11/h4-6,9-10H,3,7-8H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(1-thiophen-2-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid?
2-[(1-thiophen-2-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-thiophen-2-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid is sourced from PubChem (CID 65226264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).