2-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-5-fluoro-1,3-thiazol-4-yl]-2-methylbutanedioic acid

C24H27FN2O9S2 — CID 88861791

IUPAC2-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-5-fluoro-1,3-thiazol-4-yl]-2-methylbutanedioic acid
SMILESCC(CC(=O)O)(C(=O)O)c1nc(NC(=O)C(OC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)sc1F
InChIInChI=1S/C24H27FN2O9S2/c1-24(22(31)32,12-17(28)29)19-20(25)37-23(26-19)27-21(30)18(36-14-8-10-35-11-9-14)13-2-4-15(5-3-13)38(33,34)16-6-7-16/h2-5,14,16,18H,6-12H2,1H3,(H,28,29)(H,31,32)(H,26,27,30)
InChIKeyHHTJQWDXGWGEOP-UHFFFAOYSA-N
MW570.62 g/mol
LogP2.91
Rot. Bonds11

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

2-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-5-fluoro-1,3-thiazol-4-yl]-2-methylbutanedioic acid (PubChem CID 88861791) has the molecular formula C24H27FN2O9S2 and a molecular weight of 570.62 g/mol. Its IUPAC name is 2-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-5-fluoro-1,3-thiazol-4-yl]-2-methylbutanedioic acid.

Molecular Properties

Compound Name2-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-5-fluoro-1,3-thiazol-4-yl]-2-methylbutanedioic acid
PubChem CID88861791
Molecular FormulaC24H27FN2O9S2
Molecular Weight570.62 g/mol
Exact Mass570.11
IUPAC Name2-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-5-fluoro-1,3-thiazol-4-yl]-2-methylbutanedioic acid
SMILESCC(CC(=O)O)(C(=O)O)c1nc(NC(=O)C(OC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)sc1F
InChIInChI=1S/C24H27FN2O9S2/c1-24(22(31)32,12-17(28)29)19-20(25)37-23(26-19)27-21(30)18(36-14-8-10-35-11-9-14)13-2-4-15(5-3-13)38(33,34)16-6-7-16/h2-5,14,16,18H,6-12H2,1H3,(H,28,29)(H,31,32)(H,26,27,30)
InChIKeyHHTJQWDXGWGEOP-UHFFFAOYSA-N
XLogP2.91
TPSA169.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.62
LogP ≤ 52.91
H-Bond Donors ≤ 53
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-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridine-6,7-dicarboxylic acid
CID 88861778
2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylpropanoic acid
CID 88861637
2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-6,7-dihydro-5H-1,3-benzothiazole-4,4-dicarboxylic acid
CID 88861797
1-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]pyrazole-4-carboxylic acid
CID 88861643
2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(1,2-dihydroxyethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide
CID 87076050
methyl 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoate
CID 88861769
3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-ethylbenzoic acid
CID 88861703
2-cyclopentyloxy-2-(4-cyclopropylsulfonylphenyl)-N-(5-morpholin-4-yl-1,3-thiazol-2-yl)acetamide
CID 56847533
N-[5-(4-cyanophenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetamide
CID 56592624
2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(hydroxymethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide
CID 86669564
2-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-6-methoxycarbonylbenzoic acid
CID 88861785

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-5-fluoro-1,3-thiazol-4-yl]-2-methylbutanedioic acid?
The IUPAC name of 2-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-5-fluoro-1,3-thiazol-4-yl]-2-methylbutanedioic acid (CID 88861791) is 2-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-5-fluoro-1,3-thiazol-4-yl]-2-methylbutanedioic acid.
What is the SMILES notation for 2-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-5-fluoro-1,3-thiazol-4-yl]-2-methylbutanedioic acid?
The canonical SMILES for 2-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-5-fluoro-1,3-thiazol-4-yl]-2-methylbutanedioic acid is CC(CC(=O)O)(C(=O)O)c1nc(NC(=O)C(OC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)sc1F.
What is the InChIKey of 2-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-5-fluoro-1,3-thiazol-4-yl]-2-methylbutanedioic acid?
The InChIKey is HHTJQWDXGWGEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O9S2/c1-24(22(31)32,12-17(28)29)19-20(25)37-23(26-19)27-21(30)18(36-14-8-10-35-11-9-14)13-2-4-15(5-3-13)38(33,34)16-6-7-16/h2-5,14,16,18H,6-12H2,1H3,(H,28,29)(H,31,32)(H,26,27,30).
What are the key properties of 2-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-5-fluoro-1,3-thiazol-4-yl]-2-methylbutanedioic acid?
2-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-5-fluoro-1,3-thiazol-4-yl]-2-methylbutanedioic acid has a molecular weight of 570.62 g/mol, XLogP of 2.91, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-5-fluoro-1,3-thiazol-4-yl]-2-methylbutanedioic acid is sourced from PubChem (CID 88861791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).