3-methyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid

C11H16N2O3S — CID 43646112

IUPAC3-methyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid
SMILESCC(C)C(NC(=O)NCc1ccsc1)C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-7(2)9(10(14)15)13-11(16)12-5-8-3-4-17-6-8/h3-4,6-7,9H,5H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyRDIPNFJMSXWBQS-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.66
Rot. Bonds5

About 3-methyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid

3-methyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid (PubChem CID 43646112) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-methyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid
PubChem CID43646112
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3-methyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid
SMILESCC(C)C(NC(=O)NCc1ccsc1)C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-7(2)9(10(14)15)13-11(16)12-5-8-3-4-17-6-8/h3-4,6-7,9H,5H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyRDIPNFJMSXWBQS-UHFFFAOYSA-N
XLogP1.66
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid (CID 43646112) is 3-methyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid is CC(C)C(NC(=O)NCc1ccsc1)C(=O)O.
What is the InChIKey of 3-methyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is RDIPNFJMSXWBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-7(2)9(10(14)15)13-11(16)12-5-8-3-4-17-6-8/h3-4,6-7,9H,5H2,1-2H3,(H,14,15)(H2,12,13,16).
What are the key properties of 3-methyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid?
3-methyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 256.33 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 43646112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).