2-(cyclobutanecarbonylamino)-3-methyl-3-sulfanylbutanoic acid

C10H17NO3S — CID 16776269

IUPAC2-(cyclobutanecarbonylamino)-3-methyl-3-sulfanylbutanoic acid
SMILESCC(C)(S)C(NC(=O)C1CCC1)C(=O)O
InChIInChI=1S/C10H17NO3S/c1-10(2,15)7(9(13)14)11-8(12)6-4-3-5-6/h6-7,15H,3-5H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyNWGGJZNTAFJPTG-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.06
Rot. Bonds4

About 2-(cyclobutanecarbonylamino)-3-methyl-3-sulfanylbutanoic acid

2-(cyclobutanecarbonylamino)-3-methyl-3-sulfanylbutanoic acid (PubChem CID 16776269) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-(cyclobutanecarbonylamino)-3-methyl-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(cyclobutanecarbonylamino)-3-methyl-3-sulfanylbutanoic acid
PubChem CID16776269
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name2-(cyclobutanecarbonylamino)-3-methyl-3-sulfanylbutanoic acid
SMILESCC(C)(S)C(NC(=O)C1CCC1)C(=O)O
InChIInChI=1S/C10H17NO3S/c1-10(2,15)7(9(13)14)11-8(12)6-4-3-5-6/h6-7,15H,3-5H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyNWGGJZNTAFJPTG-UHFFFAOYSA-N
XLogP1.06
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.06
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-(cyclobutanecarbonylamino)-3-methyl-3-sulfanylbutanoic acid?
The IUPAC name of 2-(cyclobutanecarbonylamino)-3-methyl-3-sulfanylbutanoic acid (CID 16776269) is 2-(cyclobutanecarbonylamino)-3-methyl-3-sulfanylbutanoic acid.
What is the SMILES notation for 2-(cyclobutanecarbonylamino)-3-methyl-3-sulfanylbutanoic acid?
The canonical SMILES for 2-(cyclobutanecarbonylamino)-3-methyl-3-sulfanylbutanoic acid is CC(C)(S)C(NC(=O)C1CCC1)C(=O)O.
What is the InChIKey of 2-(cyclobutanecarbonylamino)-3-methyl-3-sulfanylbutanoic acid?
The InChIKey is NWGGJZNTAFJPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-10(2,15)7(9(13)14)11-8(12)6-4-3-5-6/h6-7,15H,3-5H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-(cyclobutanecarbonylamino)-3-methyl-3-sulfanylbutanoic acid?
2-(cyclobutanecarbonylamino)-3-methyl-3-sulfanylbutanoic acid has a molecular weight of 231.32 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutanecarbonylamino)-3-methyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 16776269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).