(2S)-2-acetyl-4-methyl-2-(sulfanylmethyl)pentanoic acid

C9H16O3S — CID 174588607

IUPAC(2S)-2-acetyl-4-methyl-2-(sulfanylmethyl)pentanoic acid
SMILESCC(=O)[C@@](CS)(CC(C)C)C(=O)O
InChIInChI=1S/C9H16O3S/c1-6(2)4-9(5-13,7(3)10)8(11)12/h6,13H,4-5H2,1-3H3,(H,11,12)/t9-/m0/s1
InChIKeyIUWLFCVMWQNXKD-VIFPVBQESA-N
MW204.29 g/mol
LogP1.62
Rot. Bonds5

About (2S)-2-acetyl-4-methyl-2-(sulfanylmethyl)pentanoic acid

(2S)-2-acetyl-4-methyl-2-(sulfanylmethyl)pentanoic acid (PubChem CID 174588607) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is (2S)-2-acetyl-4-methyl-2-(sulfanylmethyl)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-acetyl-4-methyl-2-(sulfanylmethyl)pentanoic acid
PubChem CID174588607
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name(2S)-2-acetyl-4-methyl-2-(sulfanylmethyl)pentanoic acid
SMILESCC(=O)[C@@](CS)(CC(C)C)C(=O)O
InChIInChI=1S/C9H16O3S/c1-6(2)4-9(5-13,7(3)10)8(11)12/h6,13H,4-5H2,1-3H3,(H,11,12)/t9-/m0/s1
InChIKeyIUWLFCVMWQNXKD-VIFPVBQESA-N
XLogP1.62
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,3-ditert-butyl-2,3-bis(2-methylpropyl)butanedioic acid
CID 118610937
2-carboxy-2-ethyl-4-methylpentanoate;tetramethylazanium
CID 159438635
ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate
CID 10488829
3,3,5-trimethylhexan-2-one
CID 2776079
2-amino-2-(2-methylpropyl)-3-oxo-4-sulfanylpentanoic acid
CID 22315342
acetic acid;2,2,4-trimethylpentane;hydrate
CID 159555520
2-(ethylamino)-4-methyl-2-(2-methylpropyl)pentanoic acid
CID 114868053
2,3-diethyl-2,3-bis(2-methylpropyl)butanedioic acid
CID 89048903
2-ethoxycarbonyl-2-(2-methoxypropyl)-4-methylpentanoic acid
CID 113383104
(2R)-2-acetamido-2,4-dimethylpentanoic acid
CID 22858890
4-methyl-2-(methylamino)-2-(2-methylpropyl)pentanoic acid
CID 114868050
2-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid
CID 103973958

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetyl-4-methyl-2-(sulfanylmethyl)pentanoic acid?
The IUPAC name of (2S)-2-acetyl-4-methyl-2-(sulfanylmethyl)pentanoic acid (CID 174588607) is (2S)-2-acetyl-4-methyl-2-(sulfanylmethyl)pentanoic acid.
What is the SMILES notation for (2S)-2-acetyl-4-methyl-2-(sulfanylmethyl)pentanoic acid?
The canonical SMILES for (2S)-2-acetyl-4-methyl-2-(sulfanylmethyl)pentanoic acid is CC(=O)[C@@](CS)(CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-acetyl-4-methyl-2-(sulfanylmethyl)pentanoic acid?
The InChIKey is IUWLFCVMWQNXKD-VIFPVBQESA-N. The full InChI is InChI=1S/C9H16O3S/c1-6(2)4-9(5-13,7(3)10)8(11)12/h6,13H,4-5H2,1-3H3,(H,11,12)/t9-/m0/s1.
What are the key properties of (2S)-2-acetyl-4-methyl-2-(sulfanylmethyl)pentanoic acid?
(2S)-2-acetyl-4-methyl-2-(sulfanylmethyl)pentanoic acid has a molecular weight of 204.29 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetyl-4-methyl-2-(sulfanylmethyl)pentanoic acid is sourced from PubChem (CID 174588607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).