3-hydroxy-3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)butanoic acid

C12H18N2O4S — CID 66003784

IUPAC3-hydroxy-3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)butanoic acid
SMILESCC(O)(CNC(=O)NCCc1cccs1)CC(=O)O
InChIInChI=1S/C12H18N2O4S/c1-12(18,7-10(15)16)8-14-11(17)13-5-4-9-3-2-6-19-9/h2-3,6,18H,4-5,7-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyBWYWOFBQHMILKV-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.82
Rot. Bonds7

About 3-hydroxy-3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)butanoic acid

3-hydroxy-3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)butanoic acid (PubChem CID 66003784) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)butanoic acid
PubChem CID66003784
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-hydroxy-3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)butanoic acid
SMILESCC(O)(CNC(=O)NCCc1cccs1)CC(=O)O
InChIInChI=1S/C12H18N2O4S/c1-12(18,7-10(15)16)8-14-11(17)13-5-4-9-3-2-6-19-9/h2-3,6,18H,4-5,7-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyBWYWOFBQHMILKV-UHFFFAOYSA-N
XLogP0.82
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-hydroxy-3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)butanoic acid (CID 66003784) is 3-hydroxy-3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)butanoic acid is CC(O)(CNC(=O)NCCc1cccs1)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)butanoic acid?
The InChIKey is BWYWOFBQHMILKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-12(18,7-10(15)16)8-14-11(17)13-5-4-9-3-2-6-19-9/h2-3,6,18H,4-5,7-8H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-hydroxy-3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)butanoic acid?
3-hydroxy-3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)butanoic acid has a molecular weight of 286.35 g/mol, XLogP of 0.82, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 66003784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).