methyl 4-[[(2S)-3-cyclohexyl-1-oxo-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate

C29H37NO5S — CID 59949354

IUPACmethyl 4-[[(2S)-3-cyclohexyl-1-oxo-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(CO[C@@H](CC2CCCCC2)C(=O)N2CCS(=O)CC2)cc1-c1ccccc1C
InChIInChI=1S/C29H37NO5S/c1-21-8-6-7-11-24(21)26-18-23(12-13-25(26)29(32)34-2)20-35-27(19-22-9-4-3-5-10-22)28(31)30-14-16-36(33)17-15-30/h6-8,11-13,18,22,27H,3-5,9-10,14-17,19-20H2,1-2H3/t27-/m0/s1
InChIKeyUNOTUCCBLDVAEP-MHZLTWQESA-N
MW511.68 g/mol
LogP4.90
Rot. Bonds8

About methyl 4-[[(2S)-3-cyclohexyl-1-oxo-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate

methyl 4-[[(2S)-3-cyclohexyl-1-oxo-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate (PubChem CID 59949354) has the molecular formula C29H37NO5S and a molecular weight of 511.68 g/mol. Its IUPAC name is methyl 4-[[(2S)-3-cyclohexyl-1-oxo-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-3-cyclohexyl-1-oxo-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
PubChem CID59949354
Molecular FormulaC29H37NO5S
Molecular Weight511.68 g/mol
Exact Mass511.24
IUPAC Namemethyl 4-[[(2S)-3-cyclohexyl-1-oxo-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(CO[C@@H](CC2CCCCC2)C(=O)N2CCS(=O)CC2)cc1-c1ccccc1C
InChIInChI=1S/C29H37NO5S/c1-21-8-6-7-11-24(21)26-18-23(12-13-25(26)29(32)34-2)20-35-27(19-22-9-4-3-5-10-22)28(31)30-14-16-36(33)17-15-30/h6-8,11-13,18,22,27H,3-5,9-10,14-17,19-20H2,1-2H3/t27-/m0/s1
InChIKeyUNOTUCCBLDVAEP-MHZLTWQESA-N
XLogP4.90
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.68
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(2S)-3-cyclohexyl-1-oxo-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate with MolForge

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Related Compounds

methyl 4-[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
CID 59949039
methyl 4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
CID 59949640
2-[[4-[[3-cyclohexyl-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623138
methyl 4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoate
CID 59949296
4-[[(2R)-3-cyclohexyl-2-hydroxypropoxy]methyl]-2-(2-methylphenyl)benzoic acid
CID 70222866
methyl 4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoate
CID 20649177
methyl 4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoate
CID 90897332
methyl 4-[[butylsulfonyl(4-cyclohexylbutyl)amino]methyl]-2-(2-methylphenyl)benzoate
CID 20699904
methyl 4-(cyclohexylmethoxyiminomethyl)-2-(2-methylphenyl)benzoate
CID 90995062
methyl 2-[[4-[(1-cyclohexyl-3-hydroxypropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22014205
methyl 2-(2-methylphenyl)-4-(3-oxopropyl)benzoate
CID 57234308
2-[[4-[(1-cyclohexyl-3-methylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014179

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-3-cyclohexyl-1-oxo-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate?
The IUPAC name of methyl 4-[[(2S)-3-cyclohexyl-1-oxo-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate (CID 59949354) is methyl 4-[[(2S)-3-cyclohexyl-1-oxo-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate.
What is the SMILES notation for methyl 4-[[(2S)-3-cyclohexyl-1-oxo-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate?
The canonical SMILES for methyl 4-[[(2S)-3-cyclohexyl-1-oxo-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate is COC(=O)c1ccc(CO[C@@H](CC2CCCCC2)C(=O)N2CCS(=O)CC2)cc1-c1ccccc1C.
What is the InChIKey of methyl 4-[[(2S)-3-cyclohexyl-1-oxo-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate?
The InChIKey is UNOTUCCBLDVAEP-MHZLTWQESA-N. The full InChI is InChI=1S/C29H37NO5S/c1-21-8-6-7-11-24(21)26-18-23(12-13-25(26)29(32)34-2)20-35-27(19-22-9-4-3-5-10-22)28(31)30-14-16-36(33)17-15-30/h6-8,11-13,18,22,27H,3-5,9-10,14-17,19-20H2,1-2H3/t27-/m0/s1.
What are the key properties of methyl 4-[[(2S)-3-cyclohexyl-1-oxo-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate?
methyl 4-[[(2S)-3-cyclohexyl-1-oxo-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate has a molecular weight of 511.68 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-3-cyclohexyl-1-oxo-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate is sourced from PubChem (CID 59949354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).