3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]propanoic acid

C31H31NO4 — CID 10648458

IUPAC3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]propanoic acid
SMILESCN(CCc1ccccc1)C(=O)Cc1cc(CCC(=O)O)cc2c(OCc3ccccc3)cccc12
InChIInChI=1S/C31H31NO4/c1-32(18-17-23-9-4-2-5-10-23)30(33)21-26-19-25(15-16-31(34)35)20-28-27(26)13-8-14-29(28)36-22-24-11-6-3-7-12-24/h2-14,19-20H,15-18,21-22H2,1H3,(H,34,35)
InChIKeyRUHYABXIRBYOFG-UHFFFAOYSA-N
MW481.59 g/mol
LogP5.68
Rot. Bonds11

About 3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]propanoic acid

3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]propanoic acid (PubChem CID 10648458) has the molecular formula C31H31NO4 and a molecular weight of 481.59 g/mol. Its IUPAC name is 3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]propanoic acid
PubChem CID10648458
Molecular FormulaC31H31NO4
Molecular Weight481.59 g/mol
Exact Mass481.23
IUPAC Name3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]propanoic acid
SMILESCN(CCc1ccccc1)C(=O)Cc1cc(CCC(=O)O)cc2c(OCc3ccccc3)cccc12
InChIInChI=1S/C31H31NO4/c1-32(18-17-23-9-4-2-5-10-23)30(33)21-26-19-25(15-16-31(34)35)20-28-27(26)13-8-14-29(28)36-22-24-11-6-3-7-12-24/h2-14,19-20H,15-18,21-22H2,1H3,(H,34,35)
InChIKeyRUHYABXIRBYOFG-UHFFFAOYSA-N
XLogP5.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]propanoic acid?
The IUPAC name of 3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]propanoic acid (CID 10648458) is 3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]propanoic acid is CN(CCc1ccccc1)C(=O)Cc1cc(CCC(=O)O)cc2c(OCc3ccccc3)cccc12.
What is the InChIKey of 3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]propanoic acid?
The InChIKey is RUHYABXIRBYOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO4/c1-32(18-17-23-9-4-2-5-10-23)30(33)21-26-19-25(15-16-31(34)35)20-28-27(26)13-8-14-29(28)36-22-24-11-6-3-7-12-24/h2-14,19-20H,15-18,21-22H2,1H3,(H,34,35).
What are the key properties of 3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]propanoic acid?
3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]propanoic acid has a molecular weight of 481.59 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]propanoic acid is sourced from PubChem (CID 10648458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).