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

C19H25NO4S — CID 11793086

IUPAC(2S)-2-[(1S)-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-CVEARBPZSA-N
MW363.48 g/mol
LogP4.11
Rot. Bonds7

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

(2S)-2-[(1S)-1-(4-cyanophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid (PubChem CID 11793086) has the molecular formula C19H25NO4S and a molecular weight of 363.48 g/mol. Its IUPAC name is (2S)-2-[(1S)-1-(4-cyanophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-1-(4-cyanophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid
PubChem CID11793086
Molecular FormulaC19H25NO4S
Molecular Weight363.48 g/mol
Exact Mass363.15
IUPAC Name(2S)-2-[(1S)-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-CVEARBPZSA-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-1-(4-cyanophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(1S)-1-(4-cyanophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid (CID 11793086) is (2S)-2-[(1S)-1-(4-cyanophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-1-(4-cyanophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-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-[(1S)-1-(4-cyanophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid?
The InChIKey is PETRQVMJNHHGCK-CVEARBPZSA-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-[(1S)-1-(4-cyanophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid?
(2S)-2-[(1S)-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-[(1S)-1-(4-cyanophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid is sourced from PubChem (CID 11793086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).