3-(2-methylpentanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid

C15H25NO4S — CID 68805930

IUPAC3-(2-methylpentanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC(C)C(=O)N1C(C(=O)O)CSC1C1CCOCC1
InChIInChI=1S/C15H25NO4S/c1-3-4-10(2)13(17)16-12(15(18)19)9-21-14(16)11-5-7-20-8-6-11/h10-12,14H,3-9H2,1-2H3,(H,18,19)
InChIKeyIYQGXNZWRDMDHD-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.20
Rot. Bonds5

About 3-(2-methylpentanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid

3-(2-methylpentanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 68805930) has the molecular formula C15H25NO4S and a molecular weight of 315.44 g/mol. Its IUPAC name is 3-(2-methylpentanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylpentanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID68805930
Molecular FormulaC15H25NO4S
Molecular Weight315.44 g/mol
Exact Mass315.15
IUPAC Name3-(2-methylpentanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC(C)C(=O)N1C(C(=O)O)CSC1C1CCOCC1
InChIInChI=1S/C15H25NO4S/c1-3-4-10(2)13(17)16-12(15(18)19)9-21-14(16)11-5-7-20-8-6-11/h10-12,14H,3-9H2,1-2H3,(H,18,19)
InChIKeyIYQGXNZWRDMDHD-UHFFFAOYSA-N
XLogP2.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpentanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(2-methylpentanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid (CID 68805930) is 3-(2-methylpentanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(2-methylpentanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(2-methylpentanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid is CCCC(C)C(=O)N1C(C(=O)O)CSC1C1CCOCC1.
What is the InChIKey of 3-(2-methylpentanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is IYQGXNZWRDMDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4S/c1-3-4-10(2)13(17)16-12(15(18)19)9-21-14(16)11-5-7-20-8-6-11/h10-12,14H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 3-(2-methylpentanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid?
3-(2-methylpentanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 315.44 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpentanoyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 68805930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).