2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]-2-methylpropanoic acid

C29H33NO5 — CID 58149212

IUPAC2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]-2-methylpropanoic acid
SMILESCCN(Cc1cc(C)ccc1-c1cc(C(C)(C)C(=O)O)ccc1OC)C(=O)OCc1ccccc1
InChIInChI=1S/C29H33NO5/c1-6-30(28(33)35-19-21-10-8-7-9-11-21)18-22-16-20(2)12-14-24(22)25-17-23(13-15-26(25)34-5)29(3,4)27(31)32/h7-17H,6,18-19H2,1-5H3,(H,31,32)
InChIKeyXJVLYHAREUUMPE-UHFFFAOYSA-N
MW475.59 g/mol
LogP6.19
Rot. Bonds9

About 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]-2-methylpropanoic acid

2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]-2-methylpropanoic acid (PubChem CID 58149212) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]-2-methylpropanoic acid
PubChem CID58149212
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Name2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]-2-methylpropanoic acid
SMILESCCN(Cc1cc(C)ccc1-c1cc(C(C)(C)C(=O)O)ccc1OC)C(=O)OCc1ccccc1
InChIInChI=1S/C29H33NO5/c1-6-30(28(33)35-19-21-10-8-7-9-11-21)18-22-16-20(2)12-14-24(22)25-17-23(13-15-26(25)34-5)29(3,4)27(31)32/h7-17H,6,18-19H2,1-5H3,(H,31,32)
InChIKeyXJVLYHAREUUMPE-UHFFFAOYSA-N
XLogP6.19
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]-2-methylpropanoic acid (CID 58149212) is 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]-2-methylpropanoic acid is CCN(Cc1cc(C)ccc1-c1cc(C(C)(C)C(=O)O)ccc1OC)C(=O)OCc1ccccc1.
What is the InChIKey of 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]-2-methylpropanoic acid?
The InChIKey is XJVLYHAREUUMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5/c1-6-30(28(33)35-19-21-10-8-7-9-11-21)18-22-16-20(2)12-14-24(22)25-17-23(13-15-26(25)34-5)29(3,4)27(31)32/h7-17H,6,18-19H2,1-5H3,(H,31,32).
What are the key properties of 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]-2-methylpropanoic acid?
2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]-2-methylpropanoic acid has a molecular weight of 475.59 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 58149212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).