3-[3-[[[4-(4-ethylphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid

C29H33NO5 — CID 22494244

IUPAC3-[3-[[[4-(4-ethylphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
SMILESCCc1ccc(-c2ccc(C(=O)NCc3cc(CC(OC(C)C)C(=O)O)ccc3OC)cc2)cc1
InChIInChI=1S/C29H33NO5/c1-5-20-6-9-22(10-7-20)23-11-13-24(14-12-23)28(31)30-18-25-16-21(8-15-26(25)34-4)17-27(29(32)33)35-19(2)3/h6-16,19,27H,5,17-18H2,1-4H3,(H,30,31)(H,32,33)
InChIKeyJBRLHYJKPJCUGB-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.28
Rot. Bonds11

About 3-[3-[[[4-(4-ethylphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid

3-[3-[[[4-(4-ethylphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 22494244) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is 3-[3-[[[4-(4-ethylphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[3-[[[4-(4-ethylphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
PubChem CID22494244
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Name3-[3-[[[4-(4-ethylphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
SMILESCCc1ccc(-c2ccc(C(=O)NCc3cc(CC(OC(C)C)C(=O)O)ccc3OC)cc2)cc1
InChIInChI=1S/C29H33NO5/c1-5-20-6-9-22(10-7-20)23-11-13-24(14-12-23)28(31)30-18-25-16-21(8-15-26(25)34-4)17-27(29(32)33)35-19(2)3/h6-16,19,27H,5,17-18H2,1-4H3,(H,30,31)(H,32,33)
InChIKeyJBRLHYJKPJCUGB-UHFFFAOYSA-N
XLogP5.28
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-methoxy-3-[[[4-(4-methoxyphenyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 20777274
3-[3-[[[2-ethoxy-4-(4-methoxyphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 20777344
3-[4-methoxy-3-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 20777264
3-[3-[[[2-(3,5-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 20777316
3-[4-methoxy-3-[[(5-methyl-2-phenylpyrazole-3-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 20777285
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22493937
ethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate
CID 22494185
N-[(5-ethyl-2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110793911
3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 71000571
1-N,4-N-bis[(2,5-dimethoxyphenyl)methyl]benzene-1,4-dicarboxamide
CID 46542093
1-[(5-ethyl-2-methoxyphenyl)methyl]-3-propan-2-ylurea
CID 110775027
ethyl 3-[3-(aminomethyl)-4-methoxyphenyl]-2-propan-2-yloxypropanoate
CID 22493983

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[4-(4-ethylphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[3-[[[4-(4-ethylphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid (CID 22494244) is 3-[3-[[[4-(4-ethylphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[3-[[[4-(4-ethylphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[3-[[[4-(4-ethylphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid is CCc1ccc(-c2ccc(C(=O)NCc3cc(CC(OC(C)C)C(=O)O)ccc3OC)cc2)cc1.
What is the InChIKey of 3-[3-[[[4-(4-ethylphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is JBRLHYJKPJCUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5/c1-5-20-6-9-22(10-7-20)23-11-13-24(14-12-23)28(31)30-18-25-16-21(8-15-26(25)34-4)17-27(29(32)33)35-19(2)3/h6-16,19,27H,5,17-18H2,1-4H3,(H,30,31)(H,32,33).
What are the key properties of 3-[3-[[[4-(4-ethylphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid?
3-[3-[[[4-(4-ethylphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 475.59 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[4-(4-ethylphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 22494244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).