2-[8-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid

C27H30N2O6S — CID 86293710

IUPAC2-[8-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-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)OC(C)C
InChIInChI=1S/C27H30N2O6S/c1-15(2)35-21(18-9-7-8-10-20(18)33-6)14-17-13-19(27(4,5)26(31)32)24(30)29-16(3)22(36-25(17)29)23-28-11-12-34-23/h7-13,15,21H,14H2,1-6H3,(H,31,32)/t21-/m0/s1
InChIKeyWRLLPRMACZSORT-NRFANRHFSA-N
MW510.61 g/mol
LogP5.40
Rot. Bonds9

About 2-[8-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-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-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid (PubChem CID 86293710) has the molecular formula C27H30N2O6S and a molecular weight of 510.61 g/mol. Its IUPAC name is 2-[8-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-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-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid
PubChem CID86293710
Molecular FormulaC27H30N2O6S
Molecular Weight510.61 g/mol
Exact Mass510.18
IUPAC Name2-[8-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-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)OC(C)C
InChIInChI=1S/C27H30N2O6S/c1-15(2)35-21(18-9-7-8-10-20(18)33-6)14-17-13-19(27(4,5)26(31)32)24(30)29-16(3)22(36-25(17)29)23-28-11-12-34-23/h7-13,15,21H,14H2,1-6H3,(H,31,32)/t21-/m0/s1
InChIKeyWRLLPRMACZSORT-NRFANRHFSA-N
XLogP5.40
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.61
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[8-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-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-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-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-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid (CID 86293710) is 2-[8-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-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-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-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-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-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)OC(C)C.
What is the InChIKey of 2-[8-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-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 WRLLPRMACZSORT-NRFANRHFSA-N. The full InChI is InChI=1S/C27H30N2O6S/c1-15(2)35-21(18-9-7-8-10-20(18)33-6)14-17-13-19(27(4,5)26(31)32)24(30)29-16(3)22(36-25(17)29)23-28-11-12-34-23/h7-13,15,21H,14H2,1-6H3,(H,31,32)/t21-/m0/s1.
What are the key properties of 2-[8-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-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-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-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 510.61 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-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 86293710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).