3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]propanoic acid

C13H23NO4S — CID 138967394

IUPAC3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1C(CCC(=O)O)CSC1(C)C
InChIInChI=1S/C13H23NO4S/c1-12(2,3)18-11(17)14-9(6-7-10(15)16)8-19-13(14,4)5/h9H,6-8H2,1-5H3,(H,15,16)
InChIKeyNAZLBKBTODZVST-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.94
Rot. Bonds3

About 3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]propanoic acid

3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]propanoic acid (PubChem CID 138967394) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]propanoic acid
PubChem CID138967394
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1C(CCC(=O)O)CSC1(C)C
InChIInChI=1S/C13H23NO4S/c1-12(2,3)18-11(17)14-9(6-7-10(15)16)8-19-13(14,4)5/h9H,6-8H2,1-5H3,(H,15,16)
InChIKeyNAZLBKBTODZVST-UHFFFAOYSA-N
XLogP2.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 4-(3-methoxy-3-oxopropyl)-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
CID 138968159
Tert-butyl 4-(3-hydroxypropyl)-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
CID 138968301
3-[1-[(2-Methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid
CID 22717833
3-[1-(tert-butyloxycarbonyl)-L-prolylthio]-2-methylpropanoic acid
CID 54552105
3-(acetylsulfanylmethyl)-4-[(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]-4-oxobutanoic acid
CID 57279475
(2S,4S)-4-(acetylthio)-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 59436301
(2S,4R)-4-ethylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67335868
(2S,4R)-4-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 88099788
2-methyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]sulfanylpropanoic acid
CID 88781459
4-[(2-Methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylic acid
CID 105507098
(2R,4S)-4-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 141072320
4-[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid
CID 172852131

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]propanoic acid?
The IUPAC name of 3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]propanoic acid (CID 138967394) is 3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]propanoic acid?
The canonical SMILES for 3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]propanoic acid is CC(C)(C)OC(=O)N1C(CCC(=O)O)CSC1(C)C.
What is the InChIKey of 3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]propanoic acid?
The InChIKey is NAZLBKBTODZVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-12(2,3)18-11(17)14-9(6-7-10(15)16)8-19-13(14,4)5/h9H,6-8H2,1-5H3,(H,15,16).
What are the key properties of 3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]propanoic acid?
3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]propanoic acid has a molecular weight of 289.40 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]propanoic acid is sourced from PubChem (CID 138967394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).