3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)butanoic acid

C12H18N2O4S — CID 55171570

IUPAC3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)butanoic acid
SMILESCC(Cc1cccs1)NC(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C12H18N2O4S/c1-7(6-9-4-3-5-19-9)13-12(18)14-10(8(2)15)11(16)17/h3-5,7-8,10,15H,6H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyBFLDZYGVULASOH-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.81
Rot. Bonds6

About 3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)butanoic acid

3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)butanoic acid (PubChem CID 55171570) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)butanoic acid
PubChem CID55171570
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)butanoic acid
SMILESCC(Cc1cccs1)NC(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C12H18N2O4S/c1-7(6-9-4-3-5-19-9)13-12(18)14-10(8(2)15)11(16)17/h3-5,7-8,10,15H,6H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyBFLDZYGVULASOH-UHFFFAOYSA-N
XLogP0.81
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-3-hydroxy-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 104965843
2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 55171571
(2S)-3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)propanoic acid
CID 63292410
1-(thiophen-2-ylmethyl)-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 45497246
2-[(1-thiophen-2-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid
CID 65226264
1-(1-phenylbutyl)-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 112820242
2,3-dimethyl-4-oxo-4-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)but-2-enoic acid
CID 76994566
1-[2-(dimethylamino)-1-phenylethyl]-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 78880248
2-[methyl(1-thiophen-2-ylpropan-2-ylcarbamoyl)amino]propanoic acid
CID 63292232
methane;N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 159530206
1-butyl-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 115579833
6-oxo-6-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)hexanoic acid
CID 63292490

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of 3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)butanoic acid (CID 55171570) is 3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)butanoic acid is CC(Cc1cccs1)NC(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)butanoic acid?
The InChIKey is BFLDZYGVULASOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-7(6-9-4-3-5-19-9)13-12(18)14-10(8(2)15)11(16)17/h3-5,7-8,10,15H,6H2,1-2H3,(H,16,17)(H2,13,14,18).
What are the key properties of 3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)butanoic acid?
3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)butanoic acid has a molecular weight of 286.35 g/mol, XLogP of 0.81, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 55171570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).