2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylpropanoic acid

C29H32N2O8S2 — CID 88861637

IUPAC2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(Oc2cnc(NC(=O)C(OC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)cc1
InChIInChI=1S/C29H32N2O8S2/c1-29(2,27(33)34)19-5-7-20(8-6-19)38-24-17-30-28(40-24)31-26(32)25(39-21-13-15-37-16-14-21)18-3-9-22(10-4-18)41(35,36)23-11-12-23/h3-10,17,21,23,25H,11-16H2,1-2H3,(H,33,34)(H,30,31,32)
InChIKeyXSWRQJJJPKQFHZ-UHFFFAOYSA-N
MW600.72 g/mol
LogP5.11
Rot. Bonds11

About 2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylpropanoic acid

2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylpropanoic acid (PubChem CID 88861637) has the molecular formula C29H32N2O8S2 and a molecular weight of 600.72 g/mol. Its IUPAC name is 2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylpropanoic acid
PubChem CID88861637
Molecular FormulaC29H32N2O8S2
Molecular Weight600.72 g/mol
Exact Mass600.16
IUPAC Name2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(Oc2cnc(NC(=O)C(OC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)cc1
InChIInChI=1S/C29H32N2O8S2/c1-29(2,27(33)34)19-5-7-20(8-6-19)38-24-17-30-28(40-24)31-26(32)25(39-21-13-15-37-16-14-21)18-3-9-22(10-4-18)41(35,36)23-11-12-23/h3-10,17,21,23,25H,11-16H2,1-2H3,(H,33,34)(H,30,31,32)
InChIKeyXSWRQJJJPKQFHZ-UHFFFAOYSA-N
XLogP5.11
TPSA141.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylbutanedioic acid
CID 88861824
2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(1,2-dihydroxyethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide
CID 87076050
N-[5-(4-cyanophenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetamide
CID 56592624
methyl 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoate
CID 88861769
2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)-N-[5-[4-(2H-tetrazol-5-yl)phenoxy]-1,3-thiazol-2-yl]acetamide
CID 59610062
4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-piperidin-4-yloxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 87570518
2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(hydroxymethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide
CID 86669564
3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-ethylbenzoic acid
CID 88861703
ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
CID 88861633
2-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-6-methoxycarbonylbenzoic acid
CID 88861785
1-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]pyrazole-4-carboxylic acid
CID 88861643
4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 87075836

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylpropanoic acid (CID 88861637) is 2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(Oc2cnc(NC(=O)C(OC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)cc1.
What is the InChIKey of 2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylpropanoic acid?
The InChIKey is XSWRQJJJPKQFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O8S2/c1-29(2,27(33)34)19-5-7-20(8-6-19)38-24-17-30-28(40-24)31-26(32)25(39-21-13-15-37-16-14-21)18-3-9-22(10-4-18)41(35,36)23-11-12-23/h3-10,17,21,23,25H,11-16H2,1-2H3,(H,33,34)(H,30,31,32).
What are the key properties of 2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylpropanoic acid?
2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylpropanoic acid has a molecular weight of 600.72 g/mol, XLogP of 5.11, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 88861637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).