4-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid

C20H23NO5 — CID 20987474

IUPAC4-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
SMILESCOc1cccc(CNC(=O)CCC(=O)O)c1OCc1ccc(C)cc1
InChIInChI=1S/C20H23NO5/c1-14-6-8-15(9-7-14)13-26-20-16(4-3-5-17(20)25-2)12-21-18(22)10-11-19(23)24/h3-9H,10-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeySAOWVCIJLYMVDE-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.06
Rot. Bonds9

About 4-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid

4-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 20987474) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
PubChem CID20987474
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name4-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
SMILESCOc1cccc(CNC(=O)CCC(=O)O)c1OCc1ccc(C)cc1
InChIInChI=1S/C20H23NO5/c1-14-6-8-15(9-7-14)13-26-20-16(4-3-5-17(20)25-2)12-21-18(22)10-11-19(23)24/h3-9H,10-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeySAOWVCIJLYMVDE-UHFFFAOYSA-N
XLogP3.06
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 9151041
4-[[2-[2-(4-fluorophenoxy)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid
CID 20989636
4-methoxy-3-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17058758
2-cyano-N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]acetamide
CID 20992900
2-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]acetic acid
CID 66527797
4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20987225
(2R)-2-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 29186553
2-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 17054600
N'-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 17054664
N-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]cyclopentanamine;hydrochloride
CID 17054592
N'-[(2-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]propanediamide
CID 108945706
4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 22680860

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid (CID 20987474) is 4-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid is COc1cccc(CNC(=O)CCC(=O)O)c1OCc1ccc(C)cc1.
What is the InChIKey of 4-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid?
The InChIKey is SAOWVCIJLYMVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-14-6-8-15(9-7-14)13-26-20-16(4-3-5-17(20)25-2)12-21-18(22)10-11-19(23)24/h3-9H,10-13H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid?
4-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 357.41 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 20987474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).