2-[3-[[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]methyl]phenoxy]acetic acid

C22H27NO5 — CID 119246396

IUPAC2-[3-[[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]methyl]phenoxy]acetic acid
SMILESCc1ccc(C(C)C)c(OC(C)C(=O)NCc2cccc(OCC(=O)O)c2)c1
InChIInChI=1S/C22H27NO5/c1-14(2)19-9-8-15(3)10-20(19)28-16(4)22(26)23-12-17-6-5-7-18(11-17)27-13-21(24)25/h5-11,14,16H,12-13H2,1-4H3,(H,23,26)(H,24,25)
InChIKeySBANELULVSMBOB-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.67
Rot. Bonds9

About 2-[3-[[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]methyl]phenoxy]acetic acid

2-[3-[[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]methyl]phenoxy]acetic acid (PubChem CID 119246396) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-[3-[[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]methyl]phenoxy]acetic acid
PubChem CID119246396
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name2-[3-[[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]methyl]phenoxy]acetic acid
SMILESCc1ccc(C(C)C)c(OC(C)C(=O)NCc2cccc(OCC(=O)O)c2)c1
InChIInChI=1S/C22H27NO5/c1-14(2)19-9-8-15(3)10-20(19)28-16(4)22(26)23-12-17-6-5-7-18(11-17)27-13-21(24)25/h5-11,14,16H,12-13H2,1-4H3,(H,23,26)(H,24,25)
InChIKeySBANELULVSMBOB-UHFFFAOYSA-N
XLogP3.67
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2,4-dimethylphenoxy)-N-[(3-ethoxyphenyl)methyl]propanamide
CID 99132247
2-[3-[(2-acetamidopropanoylamino)methyl]phenoxy]acetic acid
CID 119246914
(2R)-N-[(3-propan-2-yloxyphenyl)methyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 92683578
N-[(4-chlorophenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133235431
(2S)-2-(2,4-dimethylphenoxy)-N-[(3-propan-2-yloxyphenyl)methyl]propanamide
CID 99132322
(2R)-N-[(3-ethoxyphenyl)methyl]-2-phenoxypropanamide
CID 94184628
2-(2,5-dimethylphenoxy)-N-[(3-methylphenyl)methyl]propanamide
CID 53282908
N-[(2-ethoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133201955
2-[3-[[[2-(2,5-dimethylphenoxy)acetyl]amino]methyl]phenoxy]acetic acid
CID 119246591
(2S)-N-[(3-methylphenyl)methyl]-2-phenoxypropanamide
CID 38295049
(2S)-2-(2,3-dimethylphenoxy)-N-[(3-ethoxyphenyl)methyl]propanamide
CID 99131504
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 17013697

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]methyl]phenoxy]acetic acid (CID 119246396) is 2-[3-[[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]methyl]phenoxy]acetic acid is Cc1ccc(C(C)C)c(OC(C)C(=O)NCc2cccc(OCC(=O)O)c2)c1.
What is the InChIKey of 2-[3-[[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]methyl]phenoxy]acetic acid?
The InChIKey is SBANELULVSMBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-14(2)19-9-8-15(3)10-20(19)28-16(4)22(26)23-12-17-6-5-7-18(11-17)27-13-21(24)25/h5-11,14,16H,12-13H2,1-4H3,(H,23,26)(H,24,25).
What are the key properties of 2-[3-[[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]methyl]phenoxy]acetic acid?
2-[3-[[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]methyl]phenoxy]acetic acid has a molecular weight of 385.46 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 119246396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).