5-amino-4-ethyl-3-methyl-2-propan-2-ylthiolane-2,4-dicarboxylic acid

C12H21NO4S — CID 138059031

IUPAC5-amino-4-ethyl-3-methyl-2-propan-2-ylthiolane-2,4-dicarboxylic acid
SMILESCCC1(C(=O)O)C(N)SC(C(=O)O)(C(C)C)C1C
InChIInChI=1S/C12H21NO4S/c1-5-11(9(14)15)7(4)12(6(2)3,10(16)17)18-8(11)13/h6-8H,5,13H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyBLOXSTCQBCGKKZ-UHFFFAOYSA-N
MW275.37 g/mol
LogP1.61
Rot. Bonds4

About 5-amino-4-ethyl-3-methyl-2-propan-2-ylthiolane-2,4-dicarboxylic acid

5-amino-4-ethyl-3-methyl-2-propan-2-ylthiolane-2,4-dicarboxylic acid (PubChem CID 138059031) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 5-amino-4-ethyl-3-methyl-2-propan-2-ylthiolane-2,4-dicarboxylic acid.

Molecular Properties

Compound Name5-amino-4-ethyl-3-methyl-2-propan-2-ylthiolane-2,4-dicarboxylic acid
PubChem CID138059031
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name5-amino-4-ethyl-3-methyl-2-propan-2-ylthiolane-2,4-dicarboxylic acid
SMILESCCC1(C(=O)O)C(N)SC(C(=O)O)(C(C)C)C1C
InChIInChI=1S/C12H21NO4S/c1-5-11(9(14)15)7(4)12(6(2)3,10(16)17)18-8(11)13/h6-8H,5,13H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyBLOXSTCQBCGKKZ-UHFFFAOYSA-N
XLogP1.61
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-ethyl-3-methyl-2-propan-2-ylthiolane-2,4-dicarboxylic acid?
The IUPAC name of 5-amino-4-ethyl-3-methyl-2-propan-2-ylthiolane-2,4-dicarboxylic acid (CID 138059031) is 5-amino-4-ethyl-3-methyl-2-propan-2-ylthiolane-2,4-dicarboxylic acid.
What is the SMILES notation for 5-amino-4-ethyl-3-methyl-2-propan-2-ylthiolane-2,4-dicarboxylic acid?
The canonical SMILES for 5-amino-4-ethyl-3-methyl-2-propan-2-ylthiolane-2,4-dicarboxylic acid is CCC1(C(=O)O)C(N)SC(C(=O)O)(C(C)C)C1C.
What is the InChIKey of 5-amino-4-ethyl-3-methyl-2-propan-2-ylthiolane-2,4-dicarboxylic acid?
The InChIKey is BLOXSTCQBCGKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-5-11(9(14)15)7(4)12(6(2)3,10(16)17)18-8(11)13/h6-8H,5,13H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 5-amino-4-ethyl-3-methyl-2-propan-2-ylthiolane-2,4-dicarboxylic acid?
5-amino-4-ethyl-3-methyl-2-propan-2-ylthiolane-2,4-dicarboxylic acid has a molecular weight of 275.37 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-ethyl-3-methyl-2-propan-2-ylthiolane-2,4-dicarboxylic acid is sourced from PubChem (CID 138059031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).