[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,3-bis(tert-butylamino)propanoate

C27H46N2O2 — CID 5255286

IUPAC[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,3-bis(tert-butylamino)propanoate
SMILESCC1CCC(C(C)(C)c2ccccc2)C(OC(=O)C(CNC(C)(C)C)NC(C)(C)C)C1
InChIInChI=1S/C27H46N2O2/c1-19-15-16-21(27(8,9)20-13-11-10-12-14-20)23(17-19)31-24(30)22(29-26(5,6)7)18-28-25(2,3)4/h10-14,19,21-23,28-29H,15-18H2,1-9H3
InChIKeyBKFJNJRCLRDIAY-UHFFFAOYSA-N
MW430.68 g/mol
LogP5.46
Rot. Bonds7

About [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,3-bis(tert-butylamino)propanoate

[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,3-bis(tert-butylamino)propanoate (PubChem CID 5255286) has the molecular formula C27H46N2O2 and a molecular weight of 430.68 g/mol. Its IUPAC name is [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,3-bis(tert-butylamino)propanoate.

Molecular Properties

Compound Name[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,3-bis(tert-butylamino)propanoate
PubChem CID5255286
Molecular FormulaC27H46N2O2
Molecular Weight430.68 g/mol
Exact Mass430.36
IUPAC Name[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,3-bis(tert-butylamino)propanoate
SMILESCC1CCC(C(C)(C)c2ccccc2)C(OC(=O)C(CNC(C)(C)C)NC(C)(C)C)C1
InChIInChI=1S/C27H46N2O2/c1-19-15-16-21(27(8,9)20-13-11-10-12-14-20)23(17-19)31-24(30)22(29-26(5,6)7)18-28-25(2,3)4/h10-14,19,21-23,28-29H,15-18H2,1-9H3
InChIKeyBKFJNJRCLRDIAY-UHFFFAOYSA-N
XLogP5.46
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.68
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-3-oxobutanoate
CID 10736626
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxobutanoate
CID 11088396
[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
CID 57243297
[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate
CID 173009492
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-4-phenylpent-4-enoate
CID 102275115
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-bromoacetate
CID 11121741
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate
CID 11069876
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-methyl-2-phenylpropanoate
CID 10385014
[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate
CID 101408696
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-(furan-2-yl)-2-hydroxy-4-oxobutanoate
CID 11269534
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R)-3-phenylbutanoate
CID 134901938

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,3-bis(tert-butylamino)propanoate?
The IUPAC name of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,3-bis(tert-butylamino)propanoate (CID 5255286) is [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,3-bis(tert-butylamino)propanoate.
What is the SMILES notation for [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,3-bis(tert-butylamino)propanoate?
The canonical SMILES for [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,3-bis(tert-butylamino)propanoate is CC1CCC(C(C)(C)c2ccccc2)C(OC(=O)C(CNC(C)(C)C)NC(C)(C)C)C1.
What is the InChIKey of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,3-bis(tert-butylamino)propanoate?
The InChIKey is BKFJNJRCLRDIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2O2/c1-19-15-16-21(27(8,9)20-13-11-10-12-14-20)23(17-19)31-24(30)22(29-26(5,6)7)18-28-25(2,3)4/h10-14,19,21-23,28-29H,15-18H2,1-9H3.
What are the key properties of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,3-bis(tert-butylamino)propanoate?
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,3-bis(tert-butylamino)propanoate has a molecular weight of 430.68 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,3-bis(tert-butylamino)propanoate is sourced from PubChem (CID 5255286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).