(2S)-2-[4-fluoro-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C18H25FO4S — CID 57062522

IUPAC(2S)-2-[4-fluoro-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)Cc1cc(F)ccc1S[C@@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C18H25FO4S/c1-11(2)8-12-9-13(19)6-7-14(12)24-15(17(21)22)10-16(20)23-18(3,4)5/h6-7,9,11,15H,8,10H2,1-5H3,(H,21,22)/t15-/m0/s1
InChIKeyYJTQQBAWKRFBEY-HNNXBMFYSA-N
MW356.46 g/mol
LogP4.30
Rot. Bonds7

About (2S)-2-[4-fluoro-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(2S)-2-[4-fluoro-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 57062522) has the molecular formula C18H25FO4S and a molecular weight of 356.46 g/mol. Its IUPAC name is (2S)-2-[4-fluoro-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-fluoro-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID57062522
Molecular FormulaC18H25FO4S
Molecular Weight356.46 g/mol
Exact Mass356.15
IUPAC Name(2S)-2-[4-fluoro-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)Cc1cc(F)ccc1S[C@@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C18H25FO4S/c1-11(2)8-12-9-13(19)6-7-14(12)24-15(17(21)22)10-16(20)23-18(3,4)5/h6-7,9,11,15H,8,10H2,1-5H3,(H,21,22)/t15-/m0/s1
InChIKeyYJTQQBAWKRFBEY-HNNXBMFYSA-N
XLogP4.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-fluoro-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[4-fluoro-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 57062522) is (2S)-2-[4-fluoro-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[4-fluoro-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[4-fluoro-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)Cc1cc(F)ccc1S[C@@H](CC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[4-fluoro-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is YJTQQBAWKRFBEY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25FO4S/c1-11(2)8-12-9-13(19)6-7-14(12)24-15(17(21)22)10-16(20)23-18(3,4)5/h6-7,9,11,15H,8,10H2,1-5H3,(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-2-[4-fluoro-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2S)-2-[4-fluoro-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 356.46 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-fluoro-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 57062522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).