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

C11H16N2O3S — CID 664365

IUPAC(2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
SMILESCC(C)[C@H](NC(=O)NCc1cccs1)C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-7(2)9(10(14)15)13-11(16)12-6-8-4-3-5-17-8/h3-5,7,9H,6H2,1-2H3,(H,14,15)(H2,12,13,16)/t9-/m0/s1
InChIKeyRXXNXGNPPISLKL-VIFPVBQESA-N
MW256.33 g/mol
LogP1.66
Rot. Bonds5

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

(2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid (PubChem CID 664365) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
PubChem CID664365
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name(2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
SMILESCC(C)[C@H](NC(=O)NCc1cccs1)C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-7(2)9(10(14)15)13-11(16)12-6-8-4-3-5-17-8/h3-5,7,9H,6H2,1-2H3,(H,14,15)(H2,12,13,16)/t9-/m0/s1
InChIKeyRXXNXGNPPISLKL-VIFPVBQESA-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

Analyze (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)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 (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid (CID 664365) is (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid is CC(C)[C@H](NC(=O)NCc1cccs1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is RXXNXGNPPISLKL-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-7(2)9(10(14)15)13-11(16)12-6-8-4-3-5-17-8/h3-5,7,9H,6H2,1-2H3,(H,14,15)(H2,12,13,16)/t9-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid?
(2S)-3-methyl-2-(thiophen-2-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 (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 664365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).