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

C30H29NO3 — CID 10599697

IUPAC3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]propanoic acid
SMILESCN(CCc1ccccc1)C(=O)Cc1cc(CCC(=O)O)cc2c(-c3ccccc3)cccc12
InChIInChI=1S/C30H29NO3/c1-31(18-17-22-9-4-2-5-10-22)29(32)21-25-19-23(15-16-30(33)34)20-28-26(13-8-14-27(25)28)24-11-6-3-7-12-24/h2-14,19-20H,15-18,21H2,1H3,(H,33,34)
InChIKeyYPEJQDBAWXOOML-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.77
Rot. Bonds9

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

3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]propanoic acid (PubChem CID 10599697) has the molecular formula C30H29NO3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]propanoic acid
PubChem CID10599697
Molecular FormulaC30H29NO3
Molecular Weight451.57 g/mol
Exact Mass451.21
IUPAC Name3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]propanoic acid
SMILESCN(CCc1ccccc1)C(=O)Cc1cc(CCC(=O)O)cc2c(-c3ccccc3)cccc12
InChIInChI=1S/C30H29NO3/c1-31(18-17-22-9-4-2-5-10-22)29(32)21-25-19-23(15-16-30(33)34)20-28-26(13-8-14-27(25)28)24-11-6-3-7-12-24/h2-14,19-20H,15-18,21H2,1H3,(H,33,34)
InChIKeyYPEJQDBAWXOOML-UHFFFAOYSA-N
XLogP5.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]propanoic acid?
The IUPAC name of 3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]propanoic acid (CID 10599697) is 3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]propanoic acid is CN(CCc1ccccc1)C(=O)Cc1cc(CCC(=O)O)cc2c(-c3ccccc3)cccc12.
What is the InChIKey of 3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]propanoic acid?
The InChIKey is YPEJQDBAWXOOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO3/c1-31(18-17-22-9-4-2-5-10-22)29(32)21-25-19-23(15-16-30(33)34)20-28-26(13-8-14-27(25)28)24-11-6-3-7-12-24/h2-14,19-20H,15-18,21H2,1H3,(H,33,34).
What are the key properties of 3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]propanoic acid?
3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]propanoic acid has a molecular weight of 451.57 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]propanoic acid is sourced from PubChem (CID 10599697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).