3-[4-[3-[[3-(3-methoxyphenyl)propanoyl-methylamino]methyl]phenyl]-2,6-dipropoxyphenyl]propanoic acid

C33H41NO6 — CID 11671163

IUPAC3-[4-[3-[[3-(3-methoxyphenyl)propanoyl-methylamino]methyl]phenyl]-2,6-dipropoxyphenyl]propanoic acid
SMILESCCCOc1cc(-c2cccc(CN(C)C(=O)CCc3cccc(OC)c3)c2)cc(OCCC)c1CCC(=O)O
InChIInChI=1S/C33H41NO6/c1-5-17-39-30-21-27(22-31(40-18-6-2)29(30)14-16-33(36)37)26-11-7-10-25(19-26)23-34(3)32(35)15-13-24-9-8-12-28(20-24)38-4/h7-12,19-22H,5-6,13-18,23H2,1-4H3,(H,36,37)
InChIKeySYYJEHHJFGSGBU-UHFFFAOYSA-N
MW547.69 g/mol
LogP6.55
Rot. Bonds16

About 3-[4-[3-[[3-(3-methoxyphenyl)propanoyl-methylamino]methyl]phenyl]-2,6-dipropoxyphenyl]propanoic acid

3-[4-[3-[[3-(3-methoxyphenyl)propanoyl-methylamino]methyl]phenyl]-2,6-dipropoxyphenyl]propanoic acid (PubChem CID 11671163) has the molecular formula C33H41NO6 and a molecular weight of 547.69 g/mol. Its IUPAC name is 3-[4-[3-[[3-(3-methoxyphenyl)propanoyl-methylamino]methyl]phenyl]-2,6-dipropoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[[3-(3-methoxyphenyl)propanoyl-methylamino]methyl]phenyl]-2,6-dipropoxyphenyl]propanoic acid
PubChem CID11671163
Molecular FormulaC33H41NO6
Molecular Weight547.69 g/mol
Exact Mass547.29
IUPAC Name3-[4-[3-[[3-(3-methoxyphenyl)propanoyl-methylamino]methyl]phenyl]-2,6-dipropoxyphenyl]propanoic acid
SMILESCCCOc1cc(-c2cccc(CN(C)C(=O)CCc3cccc(OC)c3)c2)cc(OCCC)c1CCC(=O)O
InChIInChI=1S/C33H41NO6/c1-5-17-39-30-21-27(22-31(40-18-6-2)29(30)14-16-33(36)37)26-11-7-10-25(19-26)23-34(3)32(35)15-13-24-9-8-12-28(20-24)38-4/h7-12,19-22H,5-6,13-18,23H2,1-4H3,(H,36,37)
InChIKeySYYJEHHJFGSGBU-UHFFFAOYSA-N
XLogP6.55
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.69
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[3-[[3-(3-methoxyphenyl)propanoyl-methylamino]methyl]phenyl]-2,6-dipropoxyphenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(3-methoxyphenyl)propanoyl-methylamino]propanoic acid
CID 60989775
3-[3-[2-(diethylamino)ethoxy]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 11511822
ethyl 4-[(3-methoxyphenyl)methyl-methylamino]-4-oxobutanoate
CID 60636296
3-[3-[(3-methoxyphenyl)methoxy]-4-[3-[[methyl-[3-(4-phenylphenyl)propanoyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
CID 69261855
3-(3-methoxyphenyl)-N,N-dipropylpropanamide
CID 86913065
methyl 3-[3-butoxy-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoate
CID 69261117
2-(4-ethoxyphenoxy)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 84601116
3-[ethyl-[3-(3-methoxyphenyl)propanoyl]amino]butanoic acid
CID 62827595
3-[ethyl-[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 61417820
2-(4-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 78762272
ethyl N-[(3-methoxyphenyl)methyl]-N-methylcarbamate
CID 60636271
N-[(3-methoxyphenyl)methyl]-N-methyl-2-(propylamino)acetamide
CID 60648313

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[3-(3-methoxyphenyl)propanoyl-methylamino]methyl]phenyl]-2,6-dipropoxyphenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[[3-(3-methoxyphenyl)propanoyl-methylamino]methyl]phenyl]-2,6-dipropoxyphenyl]propanoic acid (CID 11671163) is 3-[4-[3-[[3-(3-methoxyphenyl)propanoyl-methylamino]methyl]phenyl]-2,6-dipropoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[[3-(3-methoxyphenyl)propanoyl-methylamino]methyl]phenyl]-2,6-dipropoxyphenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[[3-(3-methoxyphenyl)propanoyl-methylamino]methyl]phenyl]-2,6-dipropoxyphenyl]propanoic acid is CCCOc1cc(-c2cccc(CN(C)C(=O)CCc3cccc(OC)c3)c2)cc(OCCC)c1CCC(=O)O.
What is the InChIKey of 3-[4-[3-[[3-(3-methoxyphenyl)propanoyl-methylamino]methyl]phenyl]-2,6-dipropoxyphenyl]propanoic acid?
The InChIKey is SYYJEHHJFGSGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO6/c1-5-17-39-30-21-27(22-31(40-18-6-2)29(30)14-16-33(36)37)26-11-7-10-25(19-26)23-34(3)32(35)15-13-24-9-8-12-28(20-24)38-4/h7-12,19-22H,5-6,13-18,23H2,1-4H3,(H,36,37).
What are the key properties of 3-[4-[3-[[3-(3-methoxyphenyl)propanoyl-methylamino]methyl]phenyl]-2,6-dipropoxyphenyl]propanoic acid?
3-[4-[3-[[3-(3-methoxyphenyl)propanoyl-methylamino]methyl]phenyl]-2,6-dipropoxyphenyl]propanoic acid has a molecular weight of 547.69 g/mol, XLogP of 6.55, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[[3-(3-methoxyphenyl)propanoyl-methylamino]methyl]phenyl]-2,6-dipropoxyphenyl]propanoic acid is sourced from PubChem (CID 11671163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).