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

C28H31NO6 — CID 20777274

IUPAC3-[4-methoxy-3-[[[4-(4-methoxyphenyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCOc1ccc(-c2ccc(C(=O)NCc3cc(CC(OC(C)C)C(=O)O)ccc3OC)cc2)cc1
InChIInChI=1S/C28H31NO6/c1-18(2)35-26(28(31)32)16-19-5-14-25(34-4)23(15-19)17-29-27(30)22-8-6-20(7-9-22)21-10-12-24(33-3)13-11-21/h5-15,18,26H,16-17H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyJRXMVPLXNKCPJF-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.72
Rot. Bonds11

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

3-[4-methoxy-3-[[[4-(4-methoxyphenyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 20777274) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is 3-[4-methoxy-3-[[[4-(4-methoxyphenyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-[[[4-(4-methoxyphenyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
PubChem CID20777274
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name3-[4-methoxy-3-[[[4-(4-methoxyphenyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCOc1ccc(-c2ccc(C(=O)NCc3cc(CC(OC(C)C)C(=O)O)ccc3OC)cc2)cc1
InChIInChI=1S/C28H31NO6/c1-18(2)35-26(28(31)32)16-19-5-14-25(34-4)23(15-19)17-29-27(30)22-8-6-20(7-9-22)21-10-12-24(33-3)13-11-21/h5-15,18,26H,16-17H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyJRXMVPLXNKCPJF-UHFFFAOYSA-N
XLogP4.72
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[[[4-(4-ethylphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22494244
3-[3-[[[2-ethoxy-4-(4-methoxyphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 20777344
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-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 20777264
3-[4-methoxy-3-[[(5-methyl-2-phenylpyrazole-3-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 20777285
1-N,4-N-bis[(2,5-dimethoxyphenyl)methyl]benzene-1,4-dicarboxamide
CID 46542093
(2S)-3-(2,5-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100546355
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22493937
N-[(2,4-dimethoxyphenyl)methyl]-4-phenylbenzamide
CID 46590205
(2R)-3-(2,4-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100545736
N-[(2,5-dimethoxyphenyl)methyl]-4-(phenylcarbamoylamino)benzamide
CID 33104762
ethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate
CID 22494185

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-[[[4-(4-methoxyphenyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[4-methoxy-3-[[[4-(4-methoxyphenyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid (CID 20777274) is 3-[4-methoxy-3-[[[4-(4-methoxyphenyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[4-methoxy-3-[[[4-(4-methoxyphenyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[4-methoxy-3-[[[4-(4-methoxyphenyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid is COc1ccc(-c2ccc(C(=O)NCc3cc(CC(OC(C)C)C(=O)O)ccc3OC)cc2)cc1.
What is the InChIKey of 3-[4-methoxy-3-[[[4-(4-methoxyphenyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is JRXMVPLXNKCPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO6/c1-18(2)35-26(28(31)32)16-19-5-14-25(34-4)23(15-19)17-29-27(30)22-8-6-20(7-9-22)21-10-12-24(33-3)13-11-21/h5-15,18,26H,16-17H2,1-4H3,(H,29,30)(H,31,32).
What are the key properties of 3-[4-methoxy-3-[[[4-(4-methoxyphenyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid?
3-[4-methoxy-3-[[[4-(4-methoxyphenyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 477.56 g/mol, XLogP of 4.72, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-[[[4-(4-methoxyphenyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 20777274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).