(4S)-2-pentan-3-yl-1,3-thiazolidine-4-carboxylic acid

C9H17NO2S — CID 107773760

IUPAC(4S)-2-pentan-3-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC(CC)C1N[C@@H](C(=O)O)CS1
InChIInChI=1S/C9H17NO2S/c1-3-6(4-2)8-10-7(5-13-8)9(11)12/h6-8,10H,3-5H2,1-2H3,(H,11,12)/t7-,8?/m1/s1
InChIKeyHHUQBDKRKKAATQ-GVHYBUMESA-N
MW203.31 g/mol
LogP1.54
Rot. Bonds4

About (4S)-2-pentan-3-yl-1,3-thiazolidine-4-carboxylic acid

(4S)-2-pentan-3-yl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 107773760) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is (4S)-2-pentan-3-yl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-pentan-3-yl-1,3-thiazolidine-4-carboxylic acid
PubChem CID107773760
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name(4S)-2-pentan-3-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC(CC)C1N[C@@H](C(=O)O)CS1
InChIInChI=1S/C9H17NO2S/c1-3-6(4-2)8-10-7(5-13-8)9(11)12/h6-8,10H,3-5H2,1-2H3,(H,11,12)/t7-,8?/m1/s1
InChIKeyHHUQBDKRKKAATQ-GVHYBUMESA-N
XLogP1.54
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-pentan-3-yl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4S)-2-pentan-3-yl-1,3-thiazolidine-4-carboxylic acid (CID 107773760) is (4S)-2-pentan-3-yl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-2-pentan-3-yl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-2-pentan-3-yl-1,3-thiazolidine-4-carboxylic acid is CCC(CC)C1N[C@@H](C(=O)O)CS1.
What is the InChIKey of (4S)-2-pentan-3-yl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is HHUQBDKRKKAATQ-GVHYBUMESA-N. The full InChI is InChI=1S/C9H17NO2S/c1-3-6(4-2)8-10-7(5-13-8)9(11)12/h6-8,10H,3-5H2,1-2H3,(H,11,12)/t7-,8?/m1/s1.
What are the key properties of (4S)-2-pentan-3-yl-1,3-thiazolidine-4-carboxylic acid?
(4S)-2-pentan-3-yl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 203.31 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-pentan-3-yl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 107773760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).