2-methyl-4-[methyl(thiolan-3-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid

C13H23NO3S — CID 43437650

IUPAC2-methyl-4-[methyl(thiolan-3-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N(C)C1CCSC1)C(=O)O
InChIInChI=1S/C13H23NO3S/c1-9(2)13(3,12(16)17)7-11(15)14(4)10-5-6-18-8-10/h9-10H,5-8H2,1-4H3,(H,16,17)
InChIKeyNRMRNJPHOBCTQO-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.09
Rot. Bonds5

About 2-methyl-4-[methyl(thiolan-3-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid

2-methyl-4-[methyl(thiolan-3-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 43437650) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-methyl-4-[methyl(thiolan-3-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-[methyl(thiolan-3-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID43437650
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name2-methyl-4-[methyl(thiolan-3-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N(C)C1CCSC1)C(=O)O
InChIInChI=1S/C13H23NO3S/c1-9(2)13(3,12(16)17)7-11(15)14(4)10-5-6-18-8-10/h9-10H,5-8H2,1-4H3,(H,16,17)
InChIKeyNRMRNJPHOBCTQO-UHFFFAOYSA-N
XLogP2.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(Tert-butylsulfanylmethyl)-4-(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 123629953
4-[(1,1-Dioxothiolan-3-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43397132
1-[2-[Methyl(thiolan-3-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43437086
2-(3-Methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
CID 43437419
2-Methyl-4-oxo-2-propan-2-yl-4-thiomorpholin-4-ylbutanoic acid
CID 43437555
2,2-Diethyl-4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid
CID 43437651
4-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43579949
4-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2,2-diethyl-4-oxobutanoic acid
CID 43579950
4-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43579999
4-[(1,1-Dioxothiolan-3-yl)-methylamino]-2,2-diethyl-4-oxobutanoic acid
CID 43580000
2-Methyl-4-(2-methylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylbutanoic acid
CID 54882621
2-Methyl-3-(3,4,4-trimethylpentanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 55261670

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl(thiolan-3-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 2-methyl-4-[methyl(thiolan-3-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid (CID 43437650) is 2-methyl-4-[methyl(thiolan-3-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 2-methyl-4-[methyl(thiolan-3-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 2-methyl-4-[methyl(thiolan-3-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)N(C)C1CCSC1)C(=O)O.
What is the InChIKey of 2-methyl-4-[methyl(thiolan-3-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is NRMRNJPHOBCTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-9(2)13(3,12(16)17)7-11(15)14(4)10-5-6-18-8-10/h9-10H,5-8H2,1-4H3,(H,16,17).
What are the key properties of 2-methyl-4-[methyl(thiolan-3-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid?
2-methyl-4-[methyl(thiolan-3-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 273.40 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl(thiolan-3-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 43437650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).