(2S)-2-acetamido-4-methylsulfinylbutanoic acid

C7H13NO4S — CID 7408371

IUPAC(2S)-2-acetamido-4-methylsulfinylbutanoic acid
SMILESCC(=O)N[C@@H](CCS(C)=O)C(=O)O
InChIInChI=1S/C7H13NO4S/c1-5(9)8-6(7(10)11)3-4-13(2)12/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-,13?/m0/s1
InChIKeyNPIMMZJBURSMON-YLTHGKPTSA-N
MW207.25 g/mol
LogP-0.66
Rot. Bonds5

About (2S)-2-acetamido-4-methylsulfinylbutanoic acid

(2S)-2-acetamido-4-methylsulfinylbutanoic acid (PubChem CID 7408371) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is (2S)-2-acetamido-4-methylsulfinylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-4-methylsulfinylbutanoic acid
PubChem CID7408371
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name(2S)-2-acetamido-4-methylsulfinylbutanoic acid
SMILESCC(=O)N[C@@H](CCS(C)=O)C(=O)O
InChIInChI=1S/C7H13NO4S/c1-5(9)8-6(7(10)11)3-4-13(2)12/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-,13?/m0/s1
InChIKeyNPIMMZJBURSMON-YLTHGKPTSA-N
XLogP-0.66
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-acetamido-4-methylsulfinylbutanoic 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)-2-acetamido-4-methylsulfinylbutanoic acid?
The IUPAC name of (2S)-2-acetamido-4-methylsulfinylbutanoic acid (CID 7408371) is (2S)-2-acetamido-4-methylsulfinylbutanoic acid.
What is the SMILES notation for (2S)-2-acetamido-4-methylsulfinylbutanoic acid?
The canonical SMILES for (2S)-2-acetamido-4-methylsulfinylbutanoic acid is CC(=O)N[C@@H](CCS(C)=O)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-4-methylsulfinylbutanoic acid?
The InChIKey is NPIMMZJBURSMON-YLTHGKPTSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-5(9)8-6(7(10)11)3-4-13(2)12/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-,13?/m0/s1.
What are the key properties of (2S)-2-acetamido-4-methylsulfinylbutanoic acid?
(2S)-2-acetamido-4-methylsulfinylbutanoic acid has a molecular weight of 207.25 g/mol, XLogP of -0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-4-methylsulfinylbutanoic acid is sourced from PubChem (CID 7408371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).