5-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid

C22H27NO5S — CID 71798247

IUPAC5-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
SMILESCOc1ccccc1C1(CNC(=O)CC(CC(=O)O)c2cccs2)CCOCC1
InChIInChI=1S/C22H27NO5S/c1-27-18-6-3-2-5-17(18)22(8-10-28-11-9-22)15-23-20(24)13-16(14-21(25)26)19-7-4-12-29-19/h2-7,12,16H,8-11,13-15H2,1H3,(H,23,24)(H,25,26)
InChIKeyAUQUTVWUKGPTPH-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.57
Rot. Bonds9

About 5-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid

5-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid (PubChem CID 71798247) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is 5-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid.

Molecular Properties

Compound Name5-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
PubChem CID71798247
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name5-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
SMILESCOc1ccccc1C1(CNC(=O)CC(CC(=O)O)c2cccs2)CCOCC1
InChIInChI=1S/C22H27NO5S/c1-27-18-6-3-2-5-17(18)22(8-10-28-11-9-22)15-23-20(24)13-16(14-21(25)26)19-7-4-12-29-19/h2-7,12,16H,8-11,13-15H2,1H3,(H,23,24)(H,25,26)
InChIKeyAUQUTVWUKGPTPH-UHFFFAOYSA-N
XLogP3.57
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methoxyphenoxy)-N-[(4-thiophen-2-yloxan-4-yl)methyl]acetamide
CID 30943752
N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]cyclopropanecarboxamide
CID 27449334
4-methoxy-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27449238
methyl (E)-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-4-oxobut-2-enoate
CID 146099557
N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]propanamide
CID 110441312
3,4-dimethoxy-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27449461
3,4,5-trimethoxy-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27449244
N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-4-propan-2-yloxybenzamide
CID 27449266
N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-2-(1-methylindol-3-yl)acetamide
CID 51055341
N'-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 27452518
N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-4-propylbenzamide
CID 27449368
3-bromo-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27449390

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
The IUPAC name of 5-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid (CID 71798247) is 5-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid.
What is the SMILES notation for 5-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
The canonical SMILES for 5-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid is COc1ccccc1C1(CNC(=O)CC(CC(=O)O)c2cccs2)CCOCC1.
What is the InChIKey of 5-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
The InChIKey is AUQUTVWUKGPTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-27-18-6-3-2-5-17(18)22(8-10-28-11-9-22)15-23-20(24)13-16(14-21(25)26)19-7-4-12-29-19/h2-7,12,16H,8-11,13-15H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 5-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
5-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid has a molecular weight of 417.53 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid is sourced from PubChem (CID 71798247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).