2-(carboxymethylsulfanyl)-4-oxo-4-[2,4,6-tri(propan-2-yl)phenyl]butanoic acid

C21H30O5S — CID 11223158

IUPAC2-(carboxymethylsulfanyl)-4-oxo-4-[2,4,6-tri(propan-2-yl)phenyl]butanoic acid
SMILESCC(C)c1cc(C(C)C)c(C(=O)CC(SCC(=O)O)C(=O)O)c(C(C)C)c1
InChIInChI=1S/C21H30O5S/c1-11(2)14-7-15(12(3)4)20(16(8-14)13(5)6)17(22)9-18(21(25)26)27-10-19(23)24/h7-8,11-13,18H,9-10H2,1-6H3,(H,23,24)(H,25,26)
InChIKeyGZTLEROVNQNAPU-UHFFFAOYSA-N
MW394.53 g/mol
LogP4.90
Rot. Bonds10

About 2-(carboxymethylsulfanyl)-4-oxo-4-[2,4,6-tri(propan-2-yl)phenyl]butanoic acid

2-(carboxymethylsulfanyl)-4-oxo-4-[2,4,6-tri(propan-2-yl)phenyl]butanoic acid (PubChem CID 11223158) has the molecular formula C21H30O5S and a molecular weight of 394.53 g/mol. Its IUPAC name is 2-(carboxymethylsulfanyl)-4-oxo-4-[2,4,6-tri(propan-2-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name2-(carboxymethylsulfanyl)-4-oxo-4-[2,4,6-tri(propan-2-yl)phenyl]butanoic acid
PubChem CID11223158
Molecular FormulaC21H30O5S
Molecular Weight394.53 g/mol
Exact Mass394.18
IUPAC Name2-(carboxymethylsulfanyl)-4-oxo-4-[2,4,6-tri(propan-2-yl)phenyl]butanoic acid
SMILESCC(C)c1cc(C(C)C)c(C(=O)CC(SCC(=O)O)C(=O)O)c(C(C)C)c1
InChIInChI=1S/C21H30O5S/c1-11(2)14-7-15(12(3)4)20(16(8-14)13(5)6)17(22)9-18(21(25)26)27-10-19(23)24/h7-8,11-13,18H,9-10H2,1-6H3,(H,23,24)(H,25,26)
InChIKeyGZTLEROVNQNAPU-UHFFFAOYSA-N
XLogP4.90
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethylsulfanyl)-4-oxo-4-[2,4,6-tri(propan-2-yl)phenyl]butanoic acid?
The IUPAC name of 2-(carboxymethylsulfanyl)-4-oxo-4-[2,4,6-tri(propan-2-yl)phenyl]butanoic acid (CID 11223158) is 2-(carboxymethylsulfanyl)-4-oxo-4-[2,4,6-tri(propan-2-yl)phenyl]butanoic acid.
What is the SMILES notation for 2-(carboxymethylsulfanyl)-4-oxo-4-[2,4,6-tri(propan-2-yl)phenyl]butanoic acid?
The canonical SMILES for 2-(carboxymethylsulfanyl)-4-oxo-4-[2,4,6-tri(propan-2-yl)phenyl]butanoic acid is CC(C)c1cc(C(C)C)c(C(=O)CC(SCC(=O)O)C(=O)O)c(C(C)C)c1.
What is the InChIKey of 2-(carboxymethylsulfanyl)-4-oxo-4-[2,4,6-tri(propan-2-yl)phenyl]butanoic acid?
The InChIKey is GZTLEROVNQNAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O5S/c1-11(2)14-7-15(12(3)4)20(16(8-14)13(5)6)17(22)9-18(21(25)26)27-10-19(23)24/h7-8,11-13,18H,9-10H2,1-6H3,(H,23,24)(H,25,26).
What are the key properties of 2-(carboxymethylsulfanyl)-4-oxo-4-[2,4,6-tri(propan-2-yl)phenyl]butanoic acid?
2-(carboxymethylsulfanyl)-4-oxo-4-[2,4,6-tri(propan-2-yl)phenyl]butanoic acid has a molecular weight of 394.53 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethylsulfanyl)-4-oxo-4-[2,4,6-tri(propan-2-yl)phenyl]butanoic acid is sourced from PubChem (CID 11223158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).