2-[8-[(2S)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid

C30H34N2O7S — CID 86293707

IUPAC2-[8-[(2S)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid
SMILESCOc1ccccc1[C@H](Cc1cc(C(C)(C)C(=O)O)c(=O)n2c(C)c(-c3ncco3)sc12)OC1CCC(O)CC1
InChIInChI=1S/C30H34N2O7S/c1-17-25(26-31-13-14-38-26)40-28-18(15-22(27(34)32(17)28)30(2,3)29(35)36)16-24(21-7-5-6-8-23(21)37-4)39-20-11-9-19(33)10-12-20/h5-8,13-15,19-20,24,33H,9-12,16H2,1-4H3,(H,35,36)/t19?,20?,24-/m0/s1
InChIKeyGZSLLKUSWWSEIO-IMQCZEGASA-N
MW566.68 g/mol
LogP5.30
Rot. Bonds9

About 2-[8-[(2S)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid

2-[8-[(2S)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid (PubChem CID 86293707) has the molecular formula C30H34N2O7S and a molecular weight of 566.68 g/mol. Its IUPAC name is 2-[8-[(2S)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[8-[(2S)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid
PubChem CID86293707
Molecular FormulaC30H34N2O7S
Molecular Weight566.68 g/mol
Exact Mass566.21
IUPAC Name2-[8-[(2S)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid
SMILESCOc1ccccc1[C@H](Cc1cc(C(C)(C)C(=O)O)c(=O)n2c(C)c(-c3ncco3)sc12)OC1CCC(O)CC1
InChIInChI=1S/C30H34N2O7S/c1-17-25(26-31-13-14-38-26)40-28-18(15-22(27(34)32(17)28)30(2,3)29(35)36)16-24(21-7-5-6-8-23(21)37-4)39-20-11-9-19(33)10-12-20/h5-8,13-15,19-20,24,33H,9-12,16H2,1-4H3,(H,35,36)/t19?,20?,24-/m0/s1
InChIKeyGZSLLKUSWWSEIO-IMQCZEGASA-N
XLogP5.30
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[8-[(2S)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(2S)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[8-[(2S)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid (CID 86293707) is 2-[8-[(2S)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[8-[(2S)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[8-[(2S)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid is COc1ccccc1[C@H](Cc1cc(C(C)(C)C(=O)O)c(=O)n2c(C)c(-c3ncco3)sc12)OC1CCC(O)CC1.
What is the InChIKey of 2-[8-[(2S)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid?
The InChIKey is GZSLLKUSWWSEIO-IMQCZEGASA-N. The full InChI is InChI=1S/C30H34N2O7S/c1-17-25(26-31-13-14-38-26)40-28-18(15-22(27(34)32(17)28)30(2,3)29(35)36)16-24(21-7-5-6-8-23(21)37-4)39-20-11-9-19(33)10-12-20/h5-8,13-15,19-20,24,33H,9-12,16H2,1-4H3,(H,35,36)/t19?,20?,24-/m0/s1.
What are the key properties of 2-[8-[(2S)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid?
2-[8-[(2S)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid has a molecular weight of 566.68 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(2S)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid is sourced from PubChem (CID 86293707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).