3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]butanoic acid

C25H35NO3 — CID 51002210

IUPAC3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]butanoic acid
SMILESCC(CC(=O)O)N(C)c1ccc2cc(OC3CCC(C(C)(C)C)CC3)ccc2c1
InChIInChI=1S/C25H35NO3/c1-17(14-24(27)28)26(5)21-10-6-19-16-23(11-7-18(19)15-21)29-22-12-8-20(9-13-22)25(2,3)4/h6-7,10-11,15-17,20,22H,8-9,12-14H2,1-5H3,(H,27,28)
InChIKeyDKZIACOYCJYYIH-UHFFFAOYSA-N
MW397.56 g/mol
LogP6.12
Rot. Bonds6

About 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]butanoic acid

3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]butanoic acid (PubChem CID 51002210) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]butanoic acid.

Molecular Properties

Compound Name3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]butanoic acid
PubChem CID51002210
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Name3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]butanoic acid
SMILESCC(CC(=O)O)N(C)c1ccc2cc(OC3CCC(C(C)(C)C)CC3)ccc2c1
InChIInChI=1S/C25H35NO3/c1-17(14-24(27)28)26(5)21-10-6-19-16-23(11-7-18(19)15-21)29-22-12-8-20(9-13-22)25(2,3)4/h6-7,10-11,15-17,20,22H,8-9,12-14H2,1-5H3,(H,27,28)
InChIKeyDKZIACOYCJYYIH-UHFFFAOYSA-N
XLogP6.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]butanoic acid?
The IUPAC name of 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]butanoic acid (CID 51002210) is 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]butanoic acid.
What is the SMILES notation for 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]butanoic acid?
The canonical SMILES for 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]butanoic acid is CC(CC(=O)O)N(C)c1ccc2cc(OC3CCC(C(C)(C)C)CC3)ccc2c1.
What is the InChIKey of 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]butanoic acid?
The InChIKey is DKZIACOYCJYYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3/c1-17(14-24(27)28)26(5)21-10-6-19-16-23(11-7-18(19)15-21)29-22-12-8-20(9-13-22)25(2,3)4/h6-7,10-11,15-17,20,22H,8-9,12-14H2,1-5H3,(H,27,28).
What are the key properties of 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]butanoic acid?
3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]butanoic acid has a molecular weight of 397.56 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]butanoic acid is sourced from PubChem (CID 51002210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).