2-methyl-2-(sulfanylcarbonylamino)butanoic acid

C6H11NO3S — CID 142872685

IUPAC2-methyl-2-(sulfanylcarbonylamino)butanoic acid
SMILESCCC(C)(NC(=O)S)C(=O)O
InChIInChI=1S/C6H11NO3S/c1-3-6(2,4(8)9)7-5(10)11/h3H2,1-2H3,(H,8,9)(H2,7,10,11)
InChIKeyMDYUGFXNOIYOTJ-UHFFFAOYSA-N
MW177.22 g/mol
LogP0.88
Rot. Bonds3

About 2-methyl-2-(sulfanylcarbonylamino)butanoic acid

2-methyl-2-(sulfanylcarbonylamino)butanoic acid (PubChem CID 142872685) has the molecular formula C6H11NO3S and a molecular weight of 177.22 g/mol. Its IUPAC name is 2-methyl-2-(sulfanylcarbonylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-2-(sulfanylcarbonylamino)butanoic acid
PubChem CID142872685
Molecular FormulaC6H11NO3S
Molecular Weight177.22 g/mol
Exact Mass177.05
IUPAC Name2-methyl-2-(sulfanylcarbonylamino)butanoic acid
SMILESCCC(C)(NC(=O)S)C(=O)O
InChIInChI=1S/C6H11NO3S/c1-3-6(2,4(8)9)7-5(10)11/h3H2,1-2H3,(H,8,9)(H2,7,10,11)
InChIKeyMDYUGFXNOIYOTJ-UHFFFAOYSA-N
XLogP0.88
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(sulfanylcarbonylamino)butanoic acid?
The IUPAC name of 2-methyl-2-(sulfanylcarbonylamino)butanoic acid (CID 142872685) is 2-methyl-2-(sulfanylcarbonylamino)butanoic acid.
What is the SMILES notation for 2-methyl-2-(sulfanylcarbonylamino)butanoic acid?
The canonical SMILES for 2-methyl-2-(sulfanylcarbonylamino)butanoic acid is CCC(C)(NC(=O)S)C(=O)O.
What is the InChIKey of 2-methyl-2-(sulfanylcarbonylamino)butanoic acid?
The InChIKey is MDYUGFXNOIYOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3S/c1-3-6(2,4(8)9)7-5(10)11/h3H2,1-2H3,(H,8,9)(H2,7,10,11).
What are the key properties of 2-methyl-2-(sulfanylcarbonylamino)butanoic acid?
2-methyl-2-(sulfanylcarbonylamino)butanoic acid has a molecular weight of 177.22 g/mol, XLogP of 0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(sulfanylcarbonylamino)butanoic acid is sourced from PubChem (CID 142872685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).