2,2-dimethyl-3-octanoyl-1,3-thiazolidine-4-carboxylic acid

C14H25NO3S — CID 91713211

IUPAC2,2-dimethyl-3-octanoyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCCCCC(=O)N1C(C(=O)O)CSC1(C)C
InChIInChI=1S/C14H25NO3S/c1-4-5-6-7-8-9-12(16)15-11(13(17)18)10-19-14(15,2)3/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyDRWZWVREJMFTEI-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.11
Rot. Bonds7

About 2,2-dimethyl-3-octanoyl-1,3-thiazolidine-4-carboxylic acid

2,2-dimethyl-3-octanoyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 91713211) has the molecular formula C14H25NO3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 2,2-dimethyl-3-octanoyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-octanoyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID91713211
Molecular FormulaC14H25NO3S
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC Name2,2-dimethyl-3-octanoyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCCCCC(=O)N1C(C(=O)O)CSC1(C)C
InChIInChI=1S/C14H25NO3S/c1-4-5-6-7-8-9-12(16)15-11(13(17)18)10-19-14(15,2)3/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyDRWZWVREJMFTEI-UHFFFAOYSA-N
XLogP3.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Butanoyl-1,3-thiazolidine-4-carboxylic acid
CID 17978710
(4R)-3-acetyl-2-undecyl-1,3-thiazolidine-4-carboxylic acid
CID 2727681
3-Acetyl-2-undecyl-1,3-thiazolidine-4-carboxylic acid
CID 3734987
(4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 24808865
(4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 25187609
2-Pentyl-3-(2,2,2-trifluoroacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 165940069
N-(5-(1,2-Dithiolan-3-yl)valeryl)-dl-methionine
CID 591494
(4R)-3-(7-carboxyheptanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 12837129
2-(5-Heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
CID 15665779
2-[5-(Dithiolan-3-yl)pentanoyl-methylamino]acetic acid
CID 18358018
1-(2-Octylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid
CID 19002565
1-(11-Ethylsulfanylundecanoyl)pyrrolidine-2-carboxylic acid
CID 19737362

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-octanoyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-octanoyl-1,3-thiazolidine-4-carboxylic acid (CID 91713211) is 2,2-dimethyl-3-octanoyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-octanoyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-octanoyl-1,3-thiazolidine-4-carboxylic acid is CCCCCCCC(=O)N1C(C(=O)O)CSC1(C)C.
What is the InChIKey of 2,2-dimethyl-3-octanoyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is DRWZWVREJMFTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-4-5-6-7-8-9-12(16)15-11(13(17)18)10-19-14(15,2)3/h11H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 2,2-dimethyl-3-octanoyl-1,3-thiazolidine-4-carboxylic acid?
2,2-dimethyl-3-octanoyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 287.43 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-octanoyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 91713211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).