(2S)-2-[(1R)-1-(4-cyanophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid

C19H25NO4S — CID 10618726

IUPAC(2S)-2-[(1R)-1-(4-cyanophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)[C@@H](Sc1ccc(C#N)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO4S/c1-12(2)10-15(17(21)22)16(18(23)24-19(3,4)5)25-14-8-6-13(11-20)7-9-14/h6-9,12,15-16H,10H2,1-5H3,(H,21,22)/t15-,16-/m1/s1
InChIKeyPETRQVMJNHHGCK-HZPDHXFCSA-N
MW363.48 g/mol
LogP4.11
Rot. Bonds7

About (2S)-2-[(1R)-1-(4-cyanophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid

(2S)-2-[(1R)-1-(4-cyanophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid (PubChem CID 10618726) has the molecular formula C19H25NO4S and a molecular weight of 363.48 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-(4-cyanophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1R)-1-(4-cyanophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid
PubChem CID10618726
Molecular FormulaC19H25NO4S
Molecular Weight363.48 g/mol
Exact Mass363.15
IUPAC Name(2S)-2-[(1R)-1-(4-cyanophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)[C@@H](Sc1ccc(C#N)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO4S/c1-12(2)10-15(17(21)22)16(18(23)24-19(3,4)5)25-14-8-6-13(11-20)7-9-14/h6-9,12,15-16H,10H2,1-5H3,(H,21,22)/t15-,16-/m1/s1
InChIKeyPETRQVMJNHHGCK-HZPDHXFCSA-N
XLogP4.11
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 ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(1R)-1-(4-cyanophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid with MolForge

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Related Compounds

Methyl 2-cyano-2-[4,5-dimethyl-2-(4-methylphenyl)sulfanyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate
CID 44409740
2-[2-(4-Methylphenyl)sulfanylethyl]butanedioic acid
CID 176425432
(2S)-4-methyl-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid
CID 10640775
(2S)-4-methyl-2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid
CID 10712066
4-[[2-(1,1-Dimethylethoxy)-2-oxoethyl]thio]-alpha-methyl-benzenepropanoic acid
CID 19764560
(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-[(1R)-1-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid
CID 57121266
(2S)-2-[(1S)-1-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid
CID 57185526
(2S)-2-[4-cyano-2-(2-methylpropyl)phenyl]sulfanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 57202900
(2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid
CID 69943672
(2S)-2-[1-[4-(2-cyanopropan-2-yl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid
CID 70083308
Tert-butyl 2-(4-cyanophenyl)sulfanylpropanoate
CID 143118260

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1-(4-cyanophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(1R)-1-(4-cyanophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid (CID 10618726) is (2S)-2-[(1R)-1-(4-cyanophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(1R)-1-(4-cyanophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(1R)-1-(4-cyanophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)[C@@H](Sc1ccc(C#N)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[(1R)-1-(4-cyanophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid?
The InChIKey is PETRQVMJNHHGCK-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H25NO4S/c1-12(2)10-15(17(21)22)16(18(23)24-19(3,4)5)25-14-8-6-13(11-20)7-9-14/h6-9,12,15-16H,10H2,1-5H3,(H,21,22)/t15-,16-/m1/s1.
What are the key properties of (2S)-2-[(1R)-1-(4-cyanophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid?
(2S)-2-[(1R)-1-(4-cyanophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid has a molecular weight of 363.48 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-1-(4-cyanophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid is sourced from PubChem (CID 10618726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).