2-[acetyl(methyl)amino]-3-methyl-3-sulfanylbutanoic acid

C8H15NO3S — CID 175175036

IUPAC2-[acetyl(methyl)amino]-3-methyl-3-sulfanylbutanoic acid
SMILESCC(=O)N(C)C(C(=O)O)C(C)(C)S
InChIInChI=1S/C8H15NO3S/c1-5(10)9(4)6(7(11)12)8(2,3)13/h6,13H,1-4H3,(H,11,12)
InChIKeyJYHFCEJGEDBBJY-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.63
Rot. Bonds3

About 2-[acetyl(methyl)amino]-3-methyl-3-sulfanylbutanoic acid

2-[acetyl(methyl)amino]-3-methyl-3-sulfanylbutanoic acid (PubChem CID 175175036) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 2-[acetyl(methyl)amino]-3-methyl-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[acetyl(methyl)amino]-3-methyl-3-sulfanylbutanoic acid
PubChem CID175175036
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name2-[acetyl(methyl)amino]-3-methyl-3-sulfanylbutanoic acid
SMILESCC(=O)N(C)C(C(=O)O)C(C)(C)S
InChIInChI=1S/C8H15NO3S/c1-5(10)9(4)6(7(11)12)8(2,3)13/h6,13H,1-4H3,(H,11,12)
InChIKeyJYHFCEJGEDBBJY-UHFFFAOYSA-N
XLogP0.63
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(methyl)amino]-3-methyl-3-sulfanylbutanoic acid?
The IUPAC name of 2-[acetyl(methyl)amino]-3-methyl-3-sulfanylbutanoic acid (CID 175175036) is 2-[acetyl(methyl)amino]-3-methyl-3-sulfanylbutanoic acid.
What is the SMILES notation for 2-[acetyl(methyl)amino]-3-methyl-3-sulfanylbutanoic acid?
The canonical SMILES for 2-[acetyl(methyl)amino]-3-methyl-3-sulfanylbutanoic acid is CC(=O)N(C)C(C(=O)O)C(C)(C)S.
What is the InChIKey of 2-[acetyl(methyl)amino]-3-methyl-3-sulfanylbutanoic acid?
The InChIKey is JYHFCEJGEDBBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-5(10)9(4)6(7(11)12)8(2,3)13/h6,13H,1-4H3,(H,11,12).
What are the key properties of 2-[acetyl(methyl)amino]-3-methyl-3-sulfanylbutanoic acid?
2-[acetyl(methyl)amino]-3-methyl-3-sulfanylbutanoic acid has a molecular weight of 205.28 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(methyl)amino]-3-methyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 175175036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).