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Tert-butyl 3-methyl-3-[[(1R,2S)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoate

C28H40N2O5 — CID 91246528

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 3-methyl-3-[[(1R,2S)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoate
SMILESCc1ccc(-c2nc(CO[C@H]3CCCC[C@H]3C(=O)NC(C)(C)CC(=O)OC(C)(C)C)c(C)o2)cc1
InChIInChI=1S/C28H40N2O5/c1-18-12-14-20(15-13-18)26-29-22(19(2)34-26)17-33-23-11-9-8-10-21(23)25(32)30-28(6,7)16-24(31)35-27(3,4)5/h12-15,21,23H,8-11,16-17H2,1-7H3,(H,30,32)/t21-,23+/m1/s1
InChIKeyMMACWIXGFRLNOT-GGAORHGYSA-N
MW484.64 g/mol
LogP5.66
Rot. Bonds8

About Tert-butyl 3-methyl-3-[[(1R,2S)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoate

Tert-butyl 3-methyl-3-[[(1R,2S)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoate (PubChem CID 91246528) has the molecular formula C28H40N2O5 and a molecular weight of 484.64 g/mol. Its IUPAC name is tert-butyl 3-methyl-3-[[(1R,2S)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoate.

Molecular Properties

Compound NameTert-butyl 3-methyl-3-[[(1R,2S)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoate
PubChem CID91246528
Molecular FormulaC28H40N2O5
Molecular Weight484.64 g/mol
Exact Mass484.29
IUPAC Nametert-butyl 3-methyl-3-[[(1R,2S)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoate
SMILESCc1ccc(-c2nc(CO[C@H]3CCCC[C@H]3C(=O)NC(C)(C)CC(=O)OC(C)(C)C)c(C)o2)cc1
InChIInChI=1S/C28H40N2O5/c1-18-12-14-20(15-13-18)26-29-22(19(2)34-26)17-33-23-11-9-8-10-21(23)25(32)30-28(6,7)16-24(31)35-27(3,4)5/h12-15,21,23H,8-11,16-17H2,1-7H3,(H,30,32)/t21-,23+/m1/s1
InChIKeyMMACWIXGFRLNOT-GGAORHGYSA-N
XLogP5.66
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-methyl-3-[[(1R,2S)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoate?
The IUPAC name of Tert-butyl 3-methyl-3-[[(1R,2S)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoate (CID 91246528) is tert-butyl 3-methyl-3-[[(1R,2S)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoate.
What is the SMILES notation for Tert-butyl 3-methyl-3-[[(1R,2S)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoate?
The canonical SMILES for Tert-butyl 3-methyl-3-[[(1R,2S)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoate is Cc1ccc(-c2nc(CO[C@H]3CCCC[C@H]3C(=O)NC(C)(C)CC(=O)OC(C)(C)C)c(C)o2)cc1.
What is the InChIKey of Tert-butyl 3-methyl-3-[[(1R,2S)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoate?
The InChIKey is MMACWIXGFRLNOT-GGAORHGYSA-N. The full InChI is InChI=1S/C28H40N2O5/c1-18-12-14-20(15-13-18)26-29-22(19(2)34-26)17-33-23-11-9-8-10-21(23)25(32)30-28(6,7)16-24(31)35-27(3,4)5/h12-15,21,23H,8-11,16-17H2,1-7H3,(H,30,32)/t21-,23+/m1/s1.
What are the key properties of Tert-butyl 3-methyl-3-[[(1R,2S)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoate?
Tert-butyl 3-methyl-3-[[(1R,2S)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoate has a molecular weight of 484.64 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 3-methyl-3-[[(1R,2S)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoate is sourced from PubChem (CID 91246528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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