4-[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid

C12H21NO4S — CID 172852131

IUPAC4-[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid
SMILESCC(C)(C)OC(=O)N1CS[C@@H](CCCC(=O)O)C1
InChIInChI=1S/C12H21NO4S/c1-12(2,3)17-11(16)13-7-9(18-8-13)5-4-6-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)/t9-/m0/s1
InChIKeyYFCRERHKRDGOOP-VIFPVBQESA-N
MW275.37 g/mol
LogP2.55
Rot. Bonds4

About 4-[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid

4-[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid (PubChem CID 172852131) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 4-[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid
PubChem CID172852131
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name4-[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid
SMILESCC(C)(C)OC(=O)N1CS[C@@H](CCCC(=O)O)C1
InChIInChI=1S/C12H21NO4S/c1-12(2,3)17-11(16)13-7-9(18-8-13)5-4-6-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)/t9-/m0/s1
InChIKeyYFCRERHKRDGOOP-VIFPVBQESA-N
XLogP2.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2,2-Dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]propanoic acid
CID 138967394
3-[1-[(2-Methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid
CID 22717833
(8R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid
CID 71209548
(2S)-2-methyl-4-[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid
CID 117958579
(2S)-2-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid
CID 117958602
2-[1-[(2-Methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-sulfanylacetic acid
CID 123394369
potassium (1R)-2-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethanethiolate
CID 172294909
(8S)-7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid
CID 9921629
7-[(2-Methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid
CID 21042828
2-(1-(tert-Butoxycarbonyl)pyrrolidin-2-yl)-2-(methylthio)acetic acid
CID 121230325
(2S)-2-(1-(tert-Butoxycarbonyl)pyrrolidin-2-yl)-2-(methylthio)acetic acid
CID 121230568
2-{3-[(Tert-butoxy)carbonyl]-2-pentyl-1,3-thiazolidin-4-yl}acetic acid
CID 165458869

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid?
The IUPAC name of 4-[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid (CID 172852131) is 4-[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid.
What is the SMILES notation for 4-[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid?
The canonical SMILES for 4-[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid is CC(C)(C)OC(=O)N1CS[C@@H](CCCC(=O)O)C1.
What is the InChIKey of 4-[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid?
The InChIKey is YFCRERHKRDGOOP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21NO4S/c1-12(2,3)17-11(16)13-7-9(18-8-13)5-4-6-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)/t9-/m0/s1.
What are the key properties of 4-[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid?
4-[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid has a molecular weight of 275.37 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid is sourced from PubChem (CID 172852131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).