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

C26H28N2O5 — CID 58565128

IUPAC2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetic acid
SMILESCCN(Cc1cc(C)ccc1-c1cc(CC(=O)O)cnc1OC)C(=O)OCc1ccccc1
InChIInChI=1S/C26H28N2O5/c1-4-28(26(31)33-17-19-8-6-5-7-9-19)16-21-12-18(2)10-11-22(21)23-13-20(14-24(29)30)15-27-25(23)32-3/h5-13,15H,4,14,16-17H2,1-3H3,(H,29,30)
InChIKeyAYBXLHLKYQANLB-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.85
Rot. Bonds9

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

2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetic acid (PubChem CID 58565128) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetic acid
PubChem CID58565128
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetic acid
SMILESCCN(Cc1cc(C)ccc1-c1cc(CC(=O)O)cnc1OC)C(=O)OCc1ccccc1
InChIInChI=1S/C26H28N2O5/c1-4-28(26(31)33-17-19-8-6-5-7-9-19)16-21-12-18(2)10-11-22(21)23-13-20(14-24(29)30)15-27-25(23)32-3/h5-13,15H,4,14,16-17H2,1-3H3,(H,29,30)
InChIKeyAYBXLHLKYQANLB-UHFFFAOYSA-N
XLogP4.85
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetic acid (CID 58565128) is 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetic acid is CCN(Cc1cc(C)ccc1-c1cc(CC(=O)O)cnc1OC)C(=O)OCc1ccccc1.
What is the InChIKey of 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetic acid?
The InChIKey is AYBXLHLKYQANLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-4-28(26(31)33-17-19-8-6-5-7-9-19)16-21-12-18(2)10-11-22(21)23-13-20(14-24(29)30)15-27-25(23)32-3/h5-13,15H,4,14,16-17H2,1-3H3,(H,29,30).
What are the key properties of 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetic acid?
2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetic acid has a molecular weight of 448.52 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetic acid is sourced from PubChem (CID 58565128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).