2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetic acid

C27H30N2O4 — CID 58565090

IUPAC2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetic acid
SMILESCCN(Cc1cc(C)ccc1-c1cc(CC(=O)O)cnc1OC)C(=O)CCc1ccccc1
InChIInChI=1S/C27H30N2O4/c1-4-29(25(30)13-11-20-8-6-5-7-9-20)18-22-14-19(2)10-12-23(22)24-15-21(16-26(31)32)17-28-27(24)33-3/h5-10,12,14-15,17H,4,11,13,16,18H2,1-3H3,(H,31,32)
InChIKeyAALMEWCIHNEANJ-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.67
Rot. Bonds10

About 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetic acid

2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetic acid (PubChem CID 58565090) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetic acid
PubChem CID58565090
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetic acid
SMILESCCN(Cc1cc(C)ccc1-c1cc(CC(=O)O)cnc1OC)C(=O)CCc1ccccc1
InChIInChI=1S/C27H30N2O4/c1-4-29(25(30)13-11-20-8-6-5-7-9-20)18-22-14-19(2)10-12-23(22)24-15-21(16-26(31)32)17-28-27(24)33-3/h5-10,12,14-15,17H,4,11,13,16,18H2,1-3H3,(H,31,32)
InChIKeyAALMEWCIHNEANJ-UHFFFAOYSA-N
XLogP4.67
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetic acid (CID 58565090) is 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetic acid is CCN(Cc1cc(C)ccc1-c1cc(CC(=O)O)cnc1OC)C(=O)CCc1ccccc1.
What is the InChIKey of 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetic acid?
The InChIKey is AALMEWCIHNEANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-4-29(25(30)13-11-20-8-6-5-7-9-20)18-22-14-19(2)10-12-23(22)24-15-21(16-26(31)32)17-28-27(24)33-3/h5-10,12,14-15,17H,4,11,13,16,18H2,1-3H3,(H,31,32).
What are the key properties of 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetic acid?
2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetic acid has a molecular weight of 446.55 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetic acid is sourced from PubChem (CID 58565090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).