(4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylic acid

C14H23NO4S — CID 11507718

IUPAC(4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCCCC(=O)C(=O)N1[C@H](C(=O)O)CSC1(C)C
InChIInChI=1S/C14H23NO4S/c1-4-5-6-7-8-11(16)12(17)15-10(13(18)19)9-20-14(15,2)3/h10H,4-9H2,1-3H3,(H,18,19)/t10-/m0/s1
InChIKeyTUYXPMMUJSHNMO-JTQLQIEISA-N
MW301.41 g/mol
LogP2.29
Rot. Bonds7

About (4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylic acid

(4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 11507718) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is (4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID11507718
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name(4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCCCC(=O)C(=O)N1[C@H](C(=O)O)CSC1(C)C
InChIInChI=1S/C14H23NO4S/c1-4-5-6-7-8-11(16)12(17)15-10(13(18)19)9-20-14(15,2)3/h10H,4-9H2,1-3H3,(H,18,19)/t10-/m0/s1
InChIKeyTUYXPMMUJSHNMO-JTQLQIEISA-N
XLogP2.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-decanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792861
(4R)-3-(3-acetylsulfanylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 12890003
2-ethyl-3-nonanoyl-1,3-thiazolidine-4-carboxylic acid
CID 63792526
12,13-dioxodocosanoic acid
CID 139775715
nonatriacontane-16,17-dione
CID 175447711
octadecane-9,10-dione
CID 10902085
1-(1-adamantyl)heptan-1-one
CID 12572511
1-(1-adamantyl)hexadecan-1-one
CID 68814604
hexadecanoic acid;2,2,6,6-tetramethylpiperidine
CID 175009118
4,4-dimethyl-1,3-oxazolidine;undecanoic acid
CID 139301512
2-oxoheptadecanoic acid
CID 5312901
2-oxotricosanoic acid
CID 5312932

Frequently Asked Questions

What is the IUPAC name of (4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylic acid (CID 11507718) is (4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylic acid is CCCCCCC(=O)C(=O)N1[C@H](C(=O)O)CSC1(C)C.
What is the InChIKey of (4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is TUYXPMMUJSHNMO-JTQLQIEISA-N. The full InChI is InChI=1S/C14H23NO4S/c1-4-5-6-7-8-11(16)12(17)15-10(13(18)19)9-20-14(15,2)3/h10H,4-9H2,1-3H3,(H,18,19)/t10-/m0/s1.
What are the key properties of (4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylic acid?
(4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 301.41 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 11507718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).