(2S,4S)-3-pentanoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid

C12H21NO3S — CID 7437958

IUPAC(2S,4S)-3-pentanoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCC(=O)N1[C@H](CCC)SC[C@@H]1C(=O)O
InChIInChI=1S/C12H21NO3S/c1-3-5-7-10(14)13-9(12(15)16)8-17-11(13)6-4-2/h9,11H,3-8H2,1-2H3,(H,15,16)/t9-,11+/m1/s1
InChIKeyPXDFBTJFLHNTER-KOLCDFICSA-N
MW259.37 g/mol
LogP2.33
Rot. Bonds6

About (2S,4S)-3-pentanoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid

(2S,4S)-3-pentanoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 7437958) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is (2S,4S)-3-pentanoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-3-pentanoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID7437958
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name(2S,4S)-3-pentanoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCC(=O)N1[C@H](CCC)SC[C@@H]1C(=O)O
InChIInChI=1S/C12H21NO3S/c1-3-5-7-10(14)13-9(12(15)16)8-17-11(13)6-4-2/h9,11H,3-8H2,1-2H3,(H,15,16)/t9-,11+/m1/s1
InChIKeyPXDFBTJFLHNTER-KOLCDFICSA-N
XLogP2.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-3-pentanoyl-1,3-thiazolidine-4-carboxylic acid
CID 63792524
(2R,4R)-3-pentanoyl-2-propyl-1,3-thiazolidine-4-carboxylate
CID 7437961
2-ethyl-3-nonanoyl-1,3-thiazolidine-4-carboxylic acid
CID 63792526
3-(6-amino-4,4-dimethylhexanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 65291778
3-(3-phenylpropanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63791346
butyl 3-butanoyl-2-propyl-1,3-thiazolidine-4-carboxylate
CID 42748996
2-pentyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 42728675
(2S,4S)-N-(4-methylphenyl)-3-pentanoyl-2-propyl-1,3-thiazolidine-4-carboxamide
CID 7495246
(2R,4R)-N-(4-methylphenyl)-3-pentanoyl-2-propyl-1,3-thiazolidine-4-carboxamide
CID 7495247
2-propyl-3-[3-(triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63792400
3-decanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792861
3-[(2S)-2-aminopropanoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63790612

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-3-pentanoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4S)-3-pentanoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid (CID 7437958) is (2S,4S)-3-pentanoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4S)-3-pentanoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4S)-3-pentanoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid is CCCCC(=O)N1[C@H](CCC)SC[C@@H]1C(=O)O.
What is the InChIKey of (2S,4S)-3-pentanoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is PXDFBTJFLHNTER-KOLCDFICSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-3-5-7-10(14)13-9(12(15)16)8-17-11(13)6-4-2/h9,11H,3-8H2,1-2H3,(H,15,16)/t9-,11+/m1/s1.
What are the key properties of (2S,4S)-3-pentanoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid?
(2S,4S)-3-pentanoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 259.37 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-3-pentanoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 7437958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).