2-methyl-2-(2-sulfanylpropanoylamino)propanoic acid

C7H13NO3S — CID 89140497

IUPAC2-methyl-2-(2-sulfanylpropanoylamino)propanoic acid
SMILESCC(S)C(=O)NC(C)(C)C(=O)O
InChIInChI=1S/C7H13NO3S/c1-4(12)5(9)8-7(2,3)6(10)11/h4,12H,1-3H3,(H,8,9)(H,10,11)
InChIKeyAXJVVDSOEOMVGI-UHFFFAOYSA-N
MW191.25 g/mol
LogP0.28
Rot. Bonds3

About 2-methyl-2-(2-sulfanylpropanoylamino)propanoic acid

2-methyl-2-(2-sulfanylpropanoylamino)propanoic acid (PubChem CID 89140497) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 2-methyl-2-(2-sulfanylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(2-sulfanylpropanoylamino)propanoic acid
PubChem CID89140497
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name2-methyl-2-(2-sulfanylpropanoylamino)propanoic acid
SMILESCC(S)C(=O)NC(C)(C)C(=O)O
InChIInChI=1S/C7H13NO3S/c1-4(12)5(9)8-7(2,3)6(10)11/h4,12H,1-3H3,(H,8,9)(H,10,11)
InChIKeyAXJVVDSOEOMVGI-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-methyl-2-(2-sulfanylpropanoylamino)propanoic acid?
The IUPAC name of 2-methyl-2-(2-sulfanylpropanoylamino)propanoic acid (CID 89140497) is 2-methyl-2-(2-sulfanylpropanoylamino)propanoic acid.
What is the SMILES notation for 2-methyl-2-(2-sulfanylpropanoylamino)propanoic acid?
The canonical SMILES for 2-methyl-2-(2-sulfanylpropanoylamino)propanoic acid is CC(S)C(=O)NC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-(2-sulfanylpropanoylamino)propanoic acid?
The InChIKey is AXJVVDSOEOMVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-4(12)5(9)8-7(2,3)6(10)11/h4,12H,1-3H3,(H,8,9)(H,10,11).
What are the key properties of 2-methyl-2-(2-sulfanylpropanoylamino)propanoic acid?
2-methyl-2-(2-sulfanylpropanoylamino)propanoic 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-methyl-2-(2-sulfanylpropanoylamino)propanoic acid is sourced from PubChem (CID 89140497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).