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

C22H31NO4S — CID 57012518

IUPAC(2S)-2-[4-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)Cc1cc(C(C)(C)C#N)ccc1S[C@@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C22H31NO4S/c1-14(2)10-15-11-16(22(6,7)13-23)8-9-17(15)28-18(20(25)26)12-19(24)27-21(3,4)5/h8-9,11,14,18H,10,12H2,1-7H3,(H,25,26)/t18-/m0/s1
InChIKeyJSAMPUUEJGLDQD-SFHVURJKSA-N
MW405.56 g/mol
LogP4.96
Rot. Bonds8

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

(2S)-2-[4-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 57012518) has the molecular formula C22H31NO4S and a molecular weight of 405.56 g/mol. Its IUPAC name is (2S)-2-[4-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID57012518
Molecular FormulaC22H31NO4S
Molecular Weight405.56 g/mol
Exact Mass405.20
IUPAC Name(2S)-2-[4-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)Cc1cc(C(C)(C)C#N)ccc1S[C@@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C22H31NO4S/c1-14(2)10-15-11-16(22(6,7)13-23)8-9-17(15)28-18(20(25)26)12-19(24)27-21(3,4)5/h8-9,11,14,18H,10,12H2,1-7H3,(H,25,26)/t18-/m0/s1
InChIKeyJSAMPUUEJGLDQD-SFHVURJKSA-N
XLogP4.96
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[4-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 57012518) is (2S)-2-[4-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[4-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[4-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)Cc1cc(C(C)(C)C#N)ccc1S[C@@H](CC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[4-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is JSAMPUUEJGLDQD-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31NO4S/c1-14(2)10-15-11-16(22(6,7)13-23)8-9-17(15)28-18(20(25)26)12-19(24)27-21(3,4)5/h8-9,11,14,18H,10,12H2,1-7H3,(H,25,26)/t18-/m0/s1.
What are the key properties of (2S)-2-[4-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2S)-2-[4-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 405.56 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 57012518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).