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

C19H25NO4S — CID 57202900

IUPAC(2S)-2-[4-cyano-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)Cc1cc(C#N)ccc1S[C@@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H25NO4S/c1-12(2)8-14-9-13(11-20)6-7-15(14)25-16(18(22)23)10-17(21)24-19(3,4)5/h6-7,9,12,16H,8,10H2,1-5H3,(H,22,23)/t16-/m0/s1
InChIKeyLQUOOYXGLPGAHN-INIZCTEOSA-N
MW363.48 g/mol
LogP4.03
Rot. Bonds7

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

(2S)-2-[4-cyano-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 57202900) has the molecular formula C19H25NO4S and a molecular weight of 363.48 g/mol. Its IUPAC name is (2S)-2-[4-cyano-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-cyano-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID57202900
Molecular FormulaC19H25NO4S
Molecular Weight363.48 g/mol
Exact Mass363.15
IUPAC Name(2S)-2-[4-cyano-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)Cc1cc(C#N)ccc1S[C@@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H25NO4S/c1-12(2)8-14-9-13(11-20)6-7-15(14)25-16(18(22)23)10-17(21)24-19(3,4)5/h6-7,9,12,16H,8,10H2,1-5H3,(H,22,23)/t16-/m0/s1
InChIKeyLQUOOYXGLPGAHN-INIZCTEOSA-N
XLogP4.03
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[4-cyano-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-2-[4-fluoro-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 57062522
3-[2-Cyano-4-(trifluoromethyl)phenyl]sulfanylbutanoic acid
CID 66113916
2-[2-Cyano-4-(trifluoromethyl)phenyl]sulfanyl-3-methylbutanoic acid
CID 105355295
2-[2-Cyano-4-(trifluoromethyl)phenyl]sulfanylbutanoic acid
CID 113706746
(2S)-2-[4-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 57012518
(2S)-2-[4-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanylbutanedioic acid
CID 57147686
(2S)-2-[3-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 57237064
(2S)-2-[1-[4-(2-cyanopropan-2-yl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid
CID 70083308
Methyl 2-(2-butyl-4-cyanophenyl)sulfanylacetate
CID 154118423
(2S)-2-[(1R)-1-(4-cyanophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid
CID 10618726
(2S)-2-[(1S)-1-[3-(2-cyanopropan-2-yl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid
CID 10669032
(2S)-2-[(1S)-1-(4-cyanophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid
CID 11793086

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-cyano-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[4-cyano-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 57202900) is (2S)-2-[4-cyano-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[4-cyano-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[4-cyano-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)Cc1cc(C#N)ccc1S[C@@H](CC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[4-cyano-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is LQUOOYXGLPGAHN-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25NO4S/c1-12(2)8-14-9-13(11-20)6-7-15(14)25-16(18(22)23)10-17(21)24-19(3,4)5/h6-7,9,12,16H,8,10H2,1-5H3,(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-2-[4-cyano-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2S)-2-[4-cyano-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 363.48 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-cyano-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 57202900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).