3-[(2S)-2-amino-3-methylbutanoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid

C12H22N2O3S — CID 55235516

IUPAC3-[(2S)-2-amino-3-methylbutanoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C12H22N2O3S/c1-4-5-9-14(8(6-18-9)12(16)17)11(15)10(13)7(2)3/h7-10H,4-6,13H2,1-3H3,(H,16,17)/t8?,9?,10-/m0/s1
InChIKeyVCIVVLMTJGOMER-RTBKNWGFSA-N
MW274.39 g/mol
LogP1.12
Rot. Bonds5

About 3-[(2S)-2-amino-3-methylbutanoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid

3-[(2S)-2-amino-3-methylbutanoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 55235516) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 3-[(2S)-2-amino-3-methylbutanoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2S)-2-amino-3-methylbutanoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID55235516
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name3-[(2S)-2-amino-3-methylbutanoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C12H22N2O3S/c1-4-5-9-14(8(6-18-9)12(16)17)11(15)10(13)7(2)3/h7-10H,4-6,13H2,1-3H3,(H,16,17)/t8?,9?,10-/m0/s1
InChIKeyVCIVVLMTJGOMER-RTBKNWGFSA-N
XLogP1.12
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-3-methylbutanoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(2S)-2-amino-3-methylbutanoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid (CID 55235516) is 3-[(2S)-2-amino-3-methylbutanoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(2S)-2-amino-3-methylbutanoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(2S)-2-amino-3-methylbutanoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid is CCCC1SCC(C(=O)O)N1C(=O)[C@@H](N)C(C)C.
What is the InChIKey of 3-[(2S)-2-amino-3-methylbutanoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is VCIVVLMTJGOMER-RTBKNWGFSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-4-5-9-14(8(6-18-9)12(16)17)11(15)10(13)7(2)3/h7-10H,4-6,13H2,1-3H3,(H,16,17)/t8?,9?,10-/m0/s1.
What are the key properties of 3-[(2S)-2-amino-3-methylbutanoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
3-[(2S)-2-amino-3-methylbutanoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 274.39 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-3-methylbutanoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 55235516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).