2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylsulfanylbutanoic acid

C12H17NO4S — CID 64837422

IUPAC2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylsulfanylbutanoic acid
SMILESCSCCC(C(=O)O)N1C(=O)C2C(C1=O)C2(C)C
InChIInChI=1S/C12H17NO4S/c1-12(2)7-8(12)10(15)13(9(7)14)6(11(16)17)4-5-18-3/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyRULMCWAKIIXFDG-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.83
Rot. Bonds5

About 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylsulfanylbutanoic acid

2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylsulfanylbutanoic acid (PubChem CID 64837422) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylsulfanylbutanoic acid
PubChem CID64837422
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylsulfanylbutanoic acid
SMILESCSCCC(C(=O)O)N1C(=O)C2C(C1=O)C2(C)C
InChIInChI=1S/C12H17NO4S/c1-12(2)7-8(12)10(15)13(9(7)14)6(11(16)17)4-5-18-3/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyRULMCWAKIIXFDG-UHFFFAOYSA-N
XLogP0.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-hydroxypropanoic acid
CID 66166497
(2R)-2-[(1R,2R,6S,7S,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylsulfanylbutanoic acid
CID 124867686
2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid
CID 43345950
4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbutanoic acid
CID 80540402
(2S)-2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-methylsulfanylbutanoic acid
CID 15172431
(2R)-2-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-methylsulfanylbutanoic acid
CID 7282409
(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
CID 168695770
2-[2,5-dioxo-4-[3-oxo-3-(tritylamino)propyl]imidazolidin-1-yl]-4-methylsulfanylbutanoic acid
CID 90464840
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
CID 168500023
2-(2-methylsulfanylethyl)propanedioic acid
CID 87755273
(2R)-2-[(1R,2S,6R,7S,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylsulfanylbutanoate
CID 18389612
(2S)-4-methylsulfanyl-2-[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 9153538

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylsulfanylbutanoic acid (CID 64837422) is 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylsulfanylbutanoic acid is CSCCC(C(=O)O)N1C(=O)C2C(C1=O)C2(C)C.
What is the InChIKey of 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylsulfanylbutanoic acid?
The InChIKey is RULMCWAKIIXFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-12(2)7-8(12)10(15)13(9(7)14)6(11(16)17)4-5-18-3/h6-8H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylsulfanylbutanoic acid?
2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylsulfanylbutanoic acid has a molecular weight of 271.34 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 64837422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).