4-oxo-4-[[2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]methylamino]butanoic acid

C22H27NO5 — CID 20994233

IUPAC4-oxo-4-[[2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]methylamino]butanoic acid
SMILESCc1cc(C)c(C)c(OCCOc2ccccc2CNC(=O)CCC(=O)O)c1
InChIInChI=1S/C22H27NO5/c1-15-12-16(2)17(3)20(13-15)28-11-10-27-19-7-5-4-6-18(19)14-23-21(24)8-9-22(25)26/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyGLPDEVQDHNOUHF-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.55
Rot. Bonds10

About 4-oxo-4-[[2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]methylamino]butanoic acid

4-oxo-4-[[2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]methylamino]butanoic acid (PubChem CID 20994233) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 4-oxo-4-[[2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[[2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]methylamino]butanoic acid
PubChem CID20994233
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name4-oxo-4-[[2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]methylamino]butanoic acid
SMILESCc1cc(C)c(C)c(OCCOc2ccccc2CNC(=O)CCC(=O)O)c1
InChIInChI=1S/C22H27NO5/c1-15-12-16(2)17(3)20(13-15)28-11-10-27-19-7-5-4-6-18(19)14-23-21(24)8-9-22(25)26/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyGLPDEVQDHNOUHF-UHFFFAOYSA-N
XLogP3.55
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 20987534
2-[2-[3-(2,3,5-trimethylphenoxy)propanoylamino]phenyl]acetic acid
CID 119218425
4-[[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 22683001
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 9151041
(2R)-N-[(2-methylphenyl)methyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 92675244
3-[4-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 22687157
N-[(2-chlorophenyl)methyl]-3-(2,3-dimethylphenoxy)propanamide
CID 31885031
4-[2-[2-[(2-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 20991369
3-[2-[2-(2-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22683637
3-(2,3,5-trimethylphenoxy)propanehydrazide
CID 63575558
4-[[5-chloro-2-(2-phenylethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 20988918
N-[[2-(2-methoxyethoxy)phenyl]methyl]-2,4,6-trimethylaniline
CID 39422606

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[[2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]methylamino]butanoic acid?
The IUPAC name of 4-oxo-4-[[2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]methylamino]butanoic acid (CID 20994233) is 4-oxo-4-[[2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]methylamino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[[2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]methylamino]butanoic acid?
The canonical SMILES for 4-oxo-4-[[2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]methylamino]butanoic acid is Cc1cc(C)c(C)c(OCCOc2ccccc2CNC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-oxo-4-[[2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]methylamino]butanoic acid?
The InChIKey is GLPDEVQDHNOUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-15-12-16(2)17(3)20(13-15)28-11-10-27-19-7-5-4-6-18(19)14-23-21(24)8-9-22(25)26/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 4-oxo-4-[[2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]methylamino]butanoic acid?
4-oxo-4-[[2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]methylamino]butanoic acid has a molecular weight of 385.46 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[[2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]methylamino]butanoic acid is sourced from PubChem (CID 20994233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).