2-acetamido-3-methyl-3-sulfanylbutanoic acid

C7H13NO3S — CID 27372

IUPAC2-acetamido-3-methyl-3-sulfanylbutanoic acid
SMILESCC(=O)NC(C(=O)O)C(C)(C)S
InChIInChI=1S/C7H13NO3S/c1-4(9)8-5(6(10)11)7(2,3)12/h5,12H,1-3H3,(H,8,9)(H,10,11)
InChIKeyMNNBCKASUFBXCO-UHFFFAOYSA-N
MW191.25 g/mol
LogP0.28
Rot. Bonds3

About 2-acetamido-3-methyl-3-sulfanylbutanoic acid

2-acetamido-3-methyl-3-sulfanylbutanoic acid (PubChem CID 27372) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 2-acetamido-3-methyl-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-acetamido-3-methyl-3-sulfanylbutanoic acid
PubChem CID27372
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name2-acetamido-3-methyl-3-sulfanylbutanoic acid
SMILESCC(=O)NC(C(=O)O)C(C)(C)S
InChIInChI=1S/C7H13NO3S/c1-4(9)8-5(6(10)11)7(2,3)12/h5,12H,1-3H3,(H,8,9)(H,10,11)
InChIKeyMNNBCKASUFBXCO-UHFFFAOYSA-N
XLogP0.28
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.28
H-Bond Donors ≤ 53
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-acetamido-3-methyl-3-sulfanylbutanoic acid?
The IUPAC name of 2-acetamido-3-methyl-3-sulfanylbutanoic acid (CID 27372) is 2-acetamido-3-methyl-3-sulfanylbutanoic acid.
What is the SMILES notation for 2-acetamido-3-methyl-3-sulfanylbutanoic acid?
The canonical SMILES for 2-acetamido-3-methyl-3-sulfanylbutanoic acid is CC(=O)NC(C(=O)O)C(C)(C)S.
What is the InChIKey of 2-acetamido-3-methyl-3-sulfanylbutanoic acid?
The InChIKey is MNNBCKASUFBXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-4(9)8-5(6(10)11)7(2,3)12/h5,12H,1-3H3,(H,8,9)(H,10,11).
What are the key properties of 2-acetamido-3-methyl-3-sulfanylbutanoic acid?
2-acetamido-3-methyl-3-sulfanylbutanoic acid has a molecular weight of 191.25 g/mol, XLogP of 0.28, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-methyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 27372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).