(2S)-2-[(1R)-1-acetylsulfanylethyl]-4-methylpentanoic acid

C10H18O3S — CID 88613649

IUPAC(2S)-2-[(1R)-1-acetylsulfanylethyl]-4-methylpentanoic acid
SMILESCC(=O)S[C@H](C)C(CC(C)C)C(=O)O
InChIInChI=1S/C10H18O3S/c1-6(2)5-9(10(12)13)7(3)14-8(4)11/h6-7,9H,5H2,1-4H3,(H,12,13)/t7-,9?/m1/s1
InChIKeyVYMJNTUOXNYAFY-YOXFSPIKSA-N
MW218.32 g/mol
LogP2.40
Rot. Bonds5

About (2S)-2-[(1R)-1-acetylsulfanylethyl]-4-methylpentanoic acid

(2S)-2-[(1R)-1-acetylsulfanylethyl]-4-methylpentanoic acid (PubChem CID 88613649) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-acetylsulfanylethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1R)-1-acetylsulfanylethyl]-4-methylpentanoic acid
PubChem CID88613649
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name(2S)-2-[(1R)-1-acetylsulfanylethyl]-4-methylpentanoic acid
SMILESCC(=O)S[C@H](C)C(CC(C)C)C(=O)O
InChIInChI=1S/C10H18O3S/c1-6(2)5-9(10(12)13)7(3)14-8(4)11/h6-7,9H,5H2,1-4H3,(H,12,13)/t7-,9?/m1/s1
InChIKeyVYMJNTUOXNYAFY-YOXFSPIKSA-N
XLogP2.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (2S)-2-[(1R)-1-acetylsulfanylethyl]-4-methylpentanoic 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-[(1R)-1-acetylsulfanylethyl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(1R)-1-acetylsulfanylethyl]-4-methylpentanoic acid (CID 88613649) is (2S)-2-[(1R)-1-acetylsulfanylethyl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(1R)-1-acetylsulfanylethyl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(1R)-1-acetylsulfanylethyl]-4-methylpentanoic acid is CC(=O)S[C@H](C)C(CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(1R)-1-acetylsulfanylethyl]-4-methylpentanoic acid?
The InChIKey is VYMJNTUOXNYAFY-YOXFSPIKSA-N. The full InChI is InChI=1S/C10H18O3S/c1-6(2)5-9(10(12)13)7(3)14-8(4)11/h6-7,9H,5H2,1-4H3,(H,12,13)/t7-,9?/m1/s1.
What are the key properties of (2S)-2-[(1R)-1-acetylsulfanylethyl]-4-methylpentanoic acid?
(2S)-2-[(1R)-1-acetylsulfanylethyl]-4-methylpentanoic acid has a molecular weight of 218.32 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-1-acetylsulfanylethyl]-4-methylpentanoic acid is sourced from PubChem (CID 88613649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).