3-[3-[(3-methoxyphenyl)methoxy]-4-[3-[[methyl-[3-(4-phenylphenyl)propanoyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid

C41H41NO5 — CID 69261855

IUPAC3-[3-[(3-methoxyphenyl)methoxy]-4-[3-[[methyl-[3-(4-phenylphenyl)propanoyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCOc1cccc(COc2cc(CC(C)C(=O)O)ccc2-c2cccc(CN(C)C(=O)CCc3ccc(-c4ccccc4)cc3)c2)c1
InChIInChI=1S/C41H41NO5/c1-29(41(44)45)23-31-17-21-38(39(26-31)47-28-33-10-8-14-37(25-33)46-3)36-13-7-9-32(24-36)27-42(2)40(43)22-18-30-15-19-35(20-16-30)34-11-5-4-6-12-34/h4-17,19-21,24-26,29H,18,22-23,27-28H2,1-3H3,(H,44,45)
InChIKeyNUAJIIHMPIJSCV-UHFFFAOYSA-N
MW627.78 g/mol
LogP8.46
Rot. Bonds14

About 3-[3-[(3-methoxyphenyl)methoxy]-4-[3-[[methyl-[3-(4-phenylphenyl)propanoyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid

3-[3-[(3-methoxyphenyl)methoxy]-4-[3-[[methyl-[3-(4-phenylphenyl)propanoyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 69261855) has the molecular formula C41H41NO5 and a molecular weight of 627.78 g/mol. Its IUPAC name is 3-[3-[(3-methoxyphenyl)methoxy]-4-[3-[[methyl-[3-(4-phenylphenyl)propanoyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-[(3-methoxyphenyl)methoxy]-4-[3-[[methyl-[3-(4-phenylphenyl)propanoyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
PubChem CID69261855
Molecular FormulaC41H41NO5
Molecular Weight627.78 g/mol
Exact Mass627.30
IUPAC Name3-[3-[(3-methoxyphenyl)methoxy]-4-[3-[[methyl-[3-(4-phenylphenyl)propanoyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCOc1cccc(COc2cc(CC(C)C(=O)O)ccc2-c2cccc(CN(C)C(=O)CCc3ccc(-c4ccccc4)cc3)c2)c1
InChIInChI=1S/C41H41NO5/c1-29(41(44)45)23-31-17-21-38(39(26-31)47-28-33-10-8-14-37(25-33)46-3)36-13-7-9-32(24-36)27-42(2)40(43)22-18-30-15-19-35(20-16-30)34-11-5-4-6-12-34/h4-17,19-21,24-26,29H,18,22-23,27-28H2,1-3H3,(H,44,45)
InChIKeyNUAJIIHMPIJSCV-UHFFFAOYSA-N
XLogP8.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.78
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
N-benzyl-3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-methylpropanamide
CID 135868676
3-[4-[3-[[3-(3-methoxyphenyl)propanoyl-methylamino]methyl]phenyl]-2,6-dipropoxyphenyl]propanoic acid
CID 11671163
methyl 3-[3-butoxy-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoate
CID 69261117
3-[4-hydroxy-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenyl]-2-methylpropanoic acid
CID 122686396
methyl 3-[4-[[3-(2-ethoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 23083192
3-[3-[2-(diethylamino)ethoxy]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 11511822
3-[4-[[methyl(3-phenylpropanoyl)amino]methyl]phenyl]-2-phenylpropanoic acid
CID 23176557
3-[3-(3-methoxyphenyl)propanoyl-methylamino]propanoic acid
CID 60989775
(2S)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid
CID 68731824
(2R)-N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100546377
3-(3-ethoxyphenyl)-2-methylpropanoic acid;zinc
CID 175118835

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-methoxyphenyl)methoxy]-4-[3-[[methyl-[3-(4-phenylphenyl)propanoyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[3-[(3-methoxyphenyl)methoxy]-4-[3-[[methyl-[3-(4-phenylphenyl)propanoyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (CID 69261855) is 3-[3-[(3-methoxyphenyl)methoxy]-4-[3-[[methyl-[3-(4-phenylphenyl)propanoyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-[(3-methoxyphenyl)methoxy]-4-[3-[[methyl-[3-(4-phenylphenyl)propanoyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-[(3-methoxyphenyl)methoxy]-4-[3-[[methyl-[3-(4-phenylphenyl)propanoyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is COc1cccc(COc2cc(CC(C)C(=O)O)ccc2-c2cccc(CN(C)C(=O)CCc3ccc(-c4ccccc4)cc3)c2)c1.
What is the InChIKey of 3-[3-[(3-methoxyphenyl)methoxy]-4-[3-[[methyl-[3-(4-phenylphenyl)propanoyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The InChIKey is NUAJIIHMPIJSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41NO5/c1-29(41(44)45)23-31-17-21-38(39(26-31)47-28-33-10-8-14-37(25-33)46-3)36-13-7-9-32(24-36)27-42(2)40(43)22-18-30-15-19-35(20-16-30)34-11-5-4-6-12-34/h4-17,19-21,24-26,29H,18,22-23,27-28H2,1-3H3,(H,44,45).
What are the key properties of 3-[3-[(3-methoxyphenyl)methoxy]-4-[3-[[methyl-[3-(4-phenylphenyl)propanoyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
3-[3-[(3-methoxyphenyl)methoxy]-4-[3-[[methyl-[3-(4-phenylphenyl)propanoyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 627.78 g/mol, XLogP of 8.46, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-methoxyphenyl)methoxy]-4-[3-[[methyl-[3-(4-phenylphenyl)propanoyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 69261855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).