(2S)-4-methylsulfanyl-2-(oxane-4-carbonylamino)butanoic acid

C11H19NO4S — CID 28777327

IUPAC(2S)-4-methylsulfanyl-2-(oxane-4-carbonylamino)butanoic acid
SMILESCSCC[C@H](NC(=O)C1CCOCC1)C(=O)O
InChIInChI=1S/C11H19NO4S/c1-17-7-4-9(11(14)15)12-10(13)8-2-5-16-6-3-8/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)/t9-/m0/s1
InChIKeyCEJHNCJVJMXCQQ-VIFPVBQESA-N
MW261.34 g/mol
LogP0.74
Rot. Bonds6

About (2S)-4-methylsulfanyl-2-(oxane-4-carbonylamino)butanoic acid

(2S)-4-methylsulfanyl-2-(oxane-4-carbonylamino)butanoic acid (PubChem CID 28777327) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-(oxane-4-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-(oxane-4-carbonylamino)butanoic acid
PubChem CID28777327
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name(2S)-4-methylsulfanyl-2-(oxane-4-carbonylamino)butanoic acid
SMILESCSCC[C@H](NC(=O)C1CCOCC1)C(=O)O
InChIInChI=1S/C11H19NO4S/c1-17-7-4-9(11(14)15)12-10(13)8-2-5-16-6-3-8/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)/t9-/m0/s1
InChIKeyCEJHNCJVJMXCQQ-VIFPVBQESA-N
XLogP0.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-4-methylsulfanyl-2-(oxane-4-carbonylamino)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)-4-methylsulfanyl-2-(oxane-4-carbonylamino)butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-(oxane-4-carbonylamino)butanoic acid (CID 28777327) is (2S)-4-methylsulfanyl-2-(oxane-4-carbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-(oxane-4-carbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-(oxane-4-carbonylamino)butanoic acid is CSCC[C@H](NC(=O)C1CCOCC1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-(oxane-4-carbonylamino)butanoic acid?
The InChIKey is CEJHNCJVJMXCQQ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19NO4S/c1-17-7-4-9(11(14)15)12-10(13)8-2-5-16-6-3-8/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-(oxane-4-carbonylamino)butanoic acid?
(2S)-4-methylsulfanyl-2-(oxane-4-carbonylamino)butanoic acid has a molecular weight of 261.34 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-(oxane-4-carbonylamino)butanoic acid is sourced from PubChem (CID 28777327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).