4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C13H23NO5S — CID 43579999

IUPAC4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N(C)C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C13H23NO5S/c1-9(2)13(3,12(16)17)7-11(15)14(4)10-5-6-20(18,19)8-10/h9-10H,5-8H2,1-4H3,(H,16,17)
InChIKeyCDJXAESPZHKGNI-UHFFFAOYSA-N
MW305.40 g/mol
LogP0.77
Rot. Bonds5

About 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 43579999) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID43579999
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Name4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N(C)C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C13H23NO5S/c1-9(2)13(3,12(16)17)7-11(15)14(4)10-5-6-20(18,19)8-10/h9-10H,5-8H2,1-4H3,(H,16,17)
InChIKeyCDJXAESPZHKGNI-UHFFFAOYSA-N
XLogP0.77
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 43579999) is 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)N(C)C1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is CDJXAESPZHKGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-9(2)13(3,12(16)17)7-11(15)14(4)10-5-6-20(18,19)8-10/h9-10H,5-8H2,1-4H3,(H,16,17).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 305.40 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 43579999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).