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

C28H40N2O5 — CID 172717642

IUPACtert-butyl (2R)-2-methyl-2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoate
SMILESCC[C@@](C)(NC(=O)[C@H]1CCC[C@@H](OCc2nc(-c3ccc(C)cc3)oc2C)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H40N2O5/c1-8-28(7,26(32)35-27(4,5)6)30-24(31)21-10-9-11-22(16-21)33-17-23-19(3)34-25(29-23)20-14-12-18(2)13-15-20/h12-15,21-22H,8-11,16-17H2,1-7H3,(H,30,31)/t21-,22+,28+/m0/s1
InChIKeyGBSORTJRHJUGIT-PFPZSTESSA-N
MW484.64 g/mol
LogP5.66
Rot. Bonds8

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

tert-butyl (2R)-2-methyl-2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoate (PubChem CID 172717642) has the molecular formula C28H40N2O5 and a molecular weight of 484.64 g/mol. Its IUPAC name is tert-butyl (2R)-2-methyl-2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-methyl-2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoate
PubChem CID172717642
Molecular FormulaC28H40N2O5
Molecular Weight484.64 g/mol
Exact Mass484.29
IUPAC Nametert-butyl (2R)-2-methyl-2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoate
SMILESCC[C@@](C)(NC(=O)[C@H]1CCC[C@@H](OCc2nc(-c3ccc(C)cc3)oc2C)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H40N2O5/c1-8-28(7,26(32)35-27(4,5)6)30-24(31)21-10-9-11-22(16-21)33-17-23-19(3)34-25(29-23)20-14-12-18(2)13-15-20/h12-15,21-22H,8-11,16-17H2,1-7H3,(H,30,31)/t21-,22+,28+/m0/s1
InChIKeyGBSORTJRHJUGIT-PFPZSTESSA-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

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

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Launch Full Analysis

Related Compounds

methyl 3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexane-1-carboxylate
CID 58934129
(2S)-4-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]pentanoic acid
CID 59701375
1-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylamino]propan-2-one
CID 142936134
2-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]propanoic acid
CID 58934183
(2S)-3-methyl-2-[[3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoic acid
CID 59701371
(2S)-3-methyl-2-[[(1S,3R)-3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoic acid
CID 69314554
tert-butyl 3-methyl-3-[[(1R,2S)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoate
CID 91246528
2-methyl-6-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid
CID 59997883
(2S)-3-methyl-2-[[(1S,3R)-3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoic acid
CID 69316912
2-[[(3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexanecarbonyl]amino]-2-pyrrolidin-2-ylacetic acid
CID 10252757
[(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] acetate
CID 58763400
2-[[(1R,3S)-3-[[5-ethyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpropanoic acid
CID 11589732

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-methyl-2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoate?
The IUPAC name of tert-butyl (2R)-2-methyl-2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoate (CID 172717642) is tert-butyl (2R)-2-methyl-2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoate.
What is the SMILES notation for tert-butyl (2R)-2-methyl-2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoate?
The canonical SMILES for tert-butyl (2R)-2-methyl-2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoate is CC[C@@](C)(NC(=O)[C@H]1CCC[C@@H](OCc2nc(-c3ccc(C)cc3)oc2C)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-methyl-2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoate?
The InChIKey is GBSORTJRHJUGIT-PFPZSTESSA-N. The full InChI is InChI=1S/C28H40N2O5/c1-8-28(7,26(32)35-27(4,5)6)30-24(31)21-10-9-11-22(16-21)33-17-23-19(3)34-25(29-23)20-14-12-18(2)13-15-20/h12-15,21-22H,8-11,16-17H2,1-7H3,(H,30,31)/t21-,22+,28+/m0/s1.
What are the key properties of tert-butyl (2R)-2-methyl-2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoate?
tert-butyl (2R)-2-methyl-2-[[(1S,3R)-3-[[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 (2R)-2-methyl-2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoate is sourced from PubChem (CID 172717642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).