2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-pentyl-1,3-thiazolidin-4-yl]acetic acid

C15H27NO4S — CID 165458869

IUPAC2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-pentyl-1,3-thiazolidin-4-yl]acetic acid
SMILESCCCCCC1SCC(CC(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4S/c1-5-6-7-8-12-16(14(19)20-15(2,3)4)11(10-21-12)9-13(17)18/h11-12H,5-10H2,1-4H3,(H,17,18)
InChIKeyQOHGTUVRWMUHTL-UHFFFAOYSA-N
MW317.45 g/mol
LogP3.72
Rot. Bonds6

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

2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-pentyl-1,3-thiazolidin-4-yl]acetic acid (PubChem CID 165458869) has the molecular formula C15H27NO4S and a molecular weight of 317.45 g/mol. Its IUPAC name is 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-pentyl-1,3-thiazolidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-pentyl-1,3-thiazolidin-4-yl]acetic acid
PubChem CID165458869
Molecular FormulaC15H27NO4S
Molecular Weight317.45 g/mol
Exact Mass317.17
IUPAC Name2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-pentyl-1,3-thiazolidin-4-yl]acetic acid
SMILESCCCCCC1SCC(CC(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4S/c1-5-6-7-8-12-16(14(19)20-15(2,3)4)11(10-21-12)9-13(17)18/h11-12H,5-10H2,1-4H3,(H,17,18)
InChIKeyQOHGTUVRWMUHTL-UHFFFAOYSA-N
XLogP3.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-pentyl-1,3-thiazolidin-4-yl]acetic acid?
The IUPAC name of 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-pentyl-1,3-thiazolidin-4-yl]acetic acid (CID 165458869) is 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-pentyl-1,3-thiazolidin-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-pentyl-1,3-thiazolidin-4-yl]acetic acid?
The canonical SMILES for 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-pentyl-1,3-thiazolidin-4-yl]acetic acid is CCCCCC1SCC(CC(=O)O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-pentyl-1,3-thiazolidin-4-yl]acetic acid?
The InChIKey is QOHGTUVRWMUHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4S/c1-5-6-7-8-12-16(14(19)20-15(2,3)4)11(10-21-12)9-13(17)18/h11-12H,5-10H2,1-4H3,(H,17,18).
What are the key properties of 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-pentyl-1,3-thiazolidin-4-yl]acetic acid?
2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-pentyl-1,3-thiazolidin-4-yl]acetic acid has a molecular weight of 317.45 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-pentyl-1,3-thiazolidin-4-yl]acetic acid is sourced from PubChem (CID 165458869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).