(2S)-4-methyl-2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid

C18H26O4S — CID 10712066

IUPAC(2S)-4-methyl-2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)[C@H](Sc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26O4S/c1-12(2)11-14(16(19)20)15(17(21)22-18(3,4)5)23-13-9-7-6-8-10-13/h6-10,12,14-15H,11H2,1-5H3,(H,19,20)/t14-,15+/m1/s1
InChIKeyNGAUTNHFQBYKQQ-CABCVRRESA-N
MW338.47 g/mol
LogP4.24
Rot. Bonds7

About (2S)-4-methyl-2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid

(2S)-4-methyl-2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid (PubChem CID 10712066) has the molecular formula C18H26O4S and a molecular weight of 338.47 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid
PubChem CID10712066
Molecular FormulaC18H26O4S
Molecular Weight338.47 g/mol
Exact Mass338.16
IUPAC Name(2S)-4-methyl-2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)[C@H](Sc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26O4S/c1-12(2)11-14(16(19)20)15(17(21)22-18(3,4)5)23-13-9-7-6-8-10-13/h6-10,12,14-15H,11H2,1-5H3,(H,19,20)/t14-,15+/m1/s1
InChIKeyNGAUTNHFQBYKQQ-CABCVRRESA-N
XLogP4.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid (CID 10712066) is (2S)-4-methyl-2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid is CC(C)C[C@@H](C(=O)O)[C@H](Sc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-4-methyl-2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid?
The InChIKey is NGAUTNHFQBYKQQ-CABCVRRESA-N. The full InChI is InChI=1S/C18H26O4S/c1-12(2)11-14(16(19)20)15(17(21)22-18(3,4)5)23-13-9-7-6-8-10-13/h6-10,12,14-15H,11H2,1-5H3,(H,19,20)/t14-,15+/m1/s1.
What are the key properties of (2S)-4-methyl-2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid?
(2S)-4-methyl-2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid has a molecular weight of 338.47 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid is sourced from PubChem (CID 10712066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).