3-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-ylamino]propanoic acid

C26H37NO3 — CID 70496663

IUPAC3-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-ylamino]propanoic acid
SMILESCC(C)(NCCC(=O)O)c1ccc2cc(OC3CCC(C(C)(C)C)CC3)ccc2c1
InChIInChI=1S/C26H37NO3/c1-25(2,3)20-9-12-22(13-10-20)30-23-11-7-18-16-21(8-6-19(18)17-23)26(4,5)27-15-14-24(28)29/h6-8,11,16-17,20,22,27H,9-10,12-15H2,1-5H3,(H,28,29)
InChIKeyDOKBPVRSRHAFFS-UHFFFAOYSA-N
MW411.59 g/mol
LogP6.12
Rot. Bonds7

About 3-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-ylamino]propanoic acid

3-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-ylamino]propanoic acid (PubChem CID 70496663) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is 3-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-ylamino]propanoic acid
PubChem CID70496663
Molecular FormulaC26H37NO3
Molecular Weight411.59 g/mol
Exact Mass411.28
IUPAC Name3-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-ylamino]propanoic acid
SMILESCC(C)(NCCC(=O)O)c1ccc2cc(OC3CCC(C(C)(C)C)CC3)ccc2c1
InChIInChI=1S/C26H37NO3/c1-25(2,3)20-9-12-22(13-10-20)30-23-11-7-18-16-21(8-6-19(18)17-23)26(4,5)27-15-14-24(28)29/h6-8,11,16-17,20,22,27H,9-10,12-15H2,1-5H3,(H,28,29)
InChIKeyDOKBPVRSRHAFFS-UHFFFAOYSA-N
XLogP6.12
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-ylamino]propanoic acid with MolForge

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Related Compounds

2-(4-tert-butylcyclohexyl)oxy-6-(2,3-dimethylbutan-2-yl)naphthalene
CID 123570731
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
3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]butanoic acid
CID 51002210
2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]ethylphosphonic acid
CID 51002113
3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]hexanoic acid
CID 66926337
3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]cyclobutane-1-carboxylic acid
CID 70498486
2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]propanoic acid
CID 51002209
ethyl 4-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]butanoate
CID 157482882
N-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-2-diethoxyphosphorylethanamine
CID 86668415
4-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 73052786
3-[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-5-fluoro-N-methylanilino]propanoic acid
CID 90176922
trans-(1S,2S)-2-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]cyclohexane-1-carboxylic acid
CID 70497622

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-ylamino]propanoic acid (CID 70496663) is 3-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-ylamino]propanoic acid is CC(C)(NCCC(=O)O)c1ccc2cc(OC3CCC(C(C)(C)C)CC3)ccc2c1.
What is the InChIKey of 3-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-ylamino]propanoic acid?
The InChIKey is DOKBPVRSRHAFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO3/c1-25(2,3)20-9-12-22(13-10-20)30-23-11-7-18-16-21(8-6-19(18)17-23)26(4,5)27-15-14-24(28)29/h6-8,11,16-17,20,22,27H,9-10,12-15H2,1-5H3,(H,28,29).
What are the key properties of 3-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-ylamino]propanoic acid?
3-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-ylamino]propanoic acid has a molecular weight of 411.59 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-ylamino]propanoic acid is sourced from PubChem (CID 70496663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).