2-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-6-(2-hydroxypropan-2-yl)-4-methoxy-3-phenylphenyl]acetic acid

C29H33NO6 — CID 174736775

IUPAC2-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-6-(2-hydroxypropan-2-yl)-4-methoxy-3-phenylphenyl]acetic acid
SMILESCCN(Cc1c(CC(=O)O)c(C(C)(C)O)cc(OC)c1-c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H33NO6/c1-5-30(28(33)36-19-20-12-8-6-9-13-20)18-23-22(16-26(31)32)24(29(2,3)34)17-25(35-4)27(23)21-14-10-7-11-15-21/h6-15,17,34H,5,16,18-19H2,1-4H3,(H,31,32)
InChIKeyWXKMNRTUGCUADK-UHFFFAOYSA-N
MW491.58 g/mol
LogP5.38
Rot. Bonds10

About 2-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-6-(2-hydroxypropan-2-yl)-4-methoxy-3-phenylphenyl]acetic acid

2-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-6-(2-hydroxypropan-2-yl)-4-methoxy-3-phenylphenyl]acetic acid (PubChem CID 174736775) has the molecular formula C29H33NO6 and a molecular weight of 491.58 g/mol. Its IUPAC name is 2-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-6-(2-hydroxypropan-2-yl)-4-methoxy-3-phenylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-6-(2-hydroxypropan-2-yl)-4-methoxy-3-phenylphenyl]acetic acid
PubChem CID174736775
Molecular FormulaC29H33NO6
Molecular Weight491.58 g/mol
Exact Mass491.23
IUPAC Name2-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-6-(2-hydroxypropan-2-yl)-4-methoxy-3-phenylphenyl]acetic acid
SMILESCCN(Cc1c(CC(=O)O)c(C(C)(C)O)cc(OC)c1-c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H33NO6/c1-5-30(28(33)36-19-20-12-8-6-9-13-20)18-23-22(16-26(31)32)24(29(2,3)34)17-25(35-4)27(23)21-14-10-7-11-15-21/h6-15,17,34H,5,16,18-19H2,1-4H3,(H,31,32)
InChIKeyWXKMNRTUGCUADK-UHFFFAOYSA-N
XLogP5.38
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-6-(2-hydroxypropan-2-yl)-4-methoxy-3-phenylphenyl]acetic acid?
The IUPAC name of 2-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-6-(2-hydroxypropan-2-yl)-4-methoxy-3-phenylphenyl]acetic acid (CID 174736775) is 2-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-6-(2-hydroxypropan-2-yl)-4-methoxy-3-phenylphenyl]acetic acid.
What is the SMILES notation for 2-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-6-(2-hydroxypropan-2-yl)-4-methoxy-3-phenylphenyl]acetic acid?
The canonical SMILES for 2-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-6-(2-hydroxypropan-2-yl)-4-methoxy-3-phenylphenyl]acetic acid is CCN(Cc1c(CC(=O)O)c(C(C)(C)O)cc(OC)c1-c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 2-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-6-(2-hydroxypropan-2-yl)-4-methoxy-3-phenylphenyl]acetic acid?
The InChIKey is WXKMNRTUGCUADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO6/c1-5-30(28(33)36-19-20-12-8-6-9-13-20)18-23-22(16-26(31)32)24(29(2,3)34)17-25(35-4)27(23)21-14-10-7-11-15-21/h6-15,17,34H,5,16,18-19H2,1-4H3,(H,31,32).
What are the key properties of 2-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-6-(2-hydroxypropan-2-yl)-4-methoxy-3-phenylphenyl]acetic acid?
2-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-6-(2-hydroxypropan-2-yl)-4-methoxy-3-phenylphenyl]acetic acid has a molecular weight of 491.58 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-6-(2-hydroxypropan-2-yl)-4-methoxy-3-phenylphenyl]acetic acid is sourced from PubChem (CID 174736775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).