3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoic acid;methyl 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoate

C55H80N2O6 — CID 160732976

IUPAC3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoic acid;methyl 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoate
SMILESCCCN(CCC(=O)O)Cc1ccc2cc(OC3CCC(C(C)(C)C)CC3)ccc2c1.CCCN(CCC(=O)OC)Cc1ccc2cc(OC3CCC(C(C)(C)C)CC3)ccc2c1
InChIInChI=1S/C28H41NO3.C27H39NO3/c1-6-16-29(17-15-27(30)31-5)20-21-7-8-23-19-26(12-9-22(23)18-21)32-25-13-10-24(11-14-25)28(2,3)4;1-5-15-28(16-14-26(29)30)19-20-6-7-22-18-25(11-8-21(22)17-20)31-24-12-9-23(10-13-24)27(2,3)4/h7-9,12,18-19,24-25H,6,10-11,13-17,20H2,1-5H3;6-8,11,17-18,23-24H,5,9-10,12-16,19H2,1-4H3,(H,29,30)
InChIKeyRUOVOYNDHQUZED-UHFFFAOYSA-N
MW865.25 g/mol
LogP13.11
Rot. Bonds18

About 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoic acid;methyl 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoate

3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoic acid;methyl 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoate (PubChem CID 160732976) has the molecular formula C55H80N2O6 and a molecular weight of 865.25 g/mol. Its IUPAC name is 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoic acid;methyl 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoate.

Molecular Properties

Compound Name3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoic acid;methyl 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoate
PubChem CID160732976
Molecular FormulaC55H80N2O6
Molecular Weight865.25 g/mol
Exact Mass864.60
IUPAC Name3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoic acid;methyl 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoate
SMILESCCCN(CCC(=O)O)Cc1ccc2cc(OC3CCC(C(C)(C)C)CC3)ccc2c1.CCCN(CCC(=O)OC)Cc1ccc2cc(OC3CCC(C(C)(C)C)CC3)ccc2c1
InChIInChI=1S/C28H41NO3.C27H39NO3/c1-6-16-29(17-15-27(30)31-5)20-21-7-8-23-19-26(12-9-22(23)18-21)32-25-13-10-24(11-14-25)28(2,3)4;1-5-15-28(16-14-26(29)30)19-20-6-7-22-18-25(11-8-21(22)17-20)31-24-12-9-23(10-13-24)27(2,3)4/h7-9,12,18-19,24-25H,6,10-11,13-17,20H2,1-5H3;6-8,11,17-18,23-24H,5,9-10,12-16,19H2,1-4H3,(H,29,30)
InChIKeyRUOVOYNDHQUZED-UHFFFAOYSA-N
XLogP13.11
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.25
LogP ≤ 513.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoic acid;methyl 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoic acid;methyl 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoate?
The IUPAC name of 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoic acid;methyl 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoate (CID 160732976) is 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoic acid;methyl 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoate.
What is the SMILES notation for 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoic acid;methyl 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoate?
The canonical SMILES for 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoic acid;methyl 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoate is CCCN(CCC(=O)O)Cc1ccc2cc(OC3CCC(C(C)(C)C)CC3)ccc2c1.CCCN(CCC(=O)OC)Cc1ccc2cc(OC3CCC(C(C)(C)C)CC3)ccc2c1.
What is the InChIKey of 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoic acid;methyl 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoate?
The InChIKey is RUOVOYNDHQUZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO3.C27H39NO3/c1-6-16-29(17-15-27(30)31-5)20-21-7-8-23-19-26(12-9-22(23)18-21)32-25-13-10-24(11-14-25)28(2,3)4;1-5-15-28(16-14-26(29)30)19-20-6-7-22-18-25(11-8-21(22)17-20)31-24-12-9-23(10-13-24)27(2,3)4/h7-9,12,18-19,24-25H,6,10-11,13-17,20H2,1-5H3;6-8,11,17-18,23-24H,5,9-10,12-16,19H2,1-4H3,(H,29,30).
What are the key properties of 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoic acid;methyl 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoate?
3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoic acid;methyl 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoate has a molecular weight of 865.25 g/mol, XLogP of 13.11, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoic acid;methyl 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl-propylamino]propanoate is sourced from PubChem (CID 160732976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).