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

C19H28O4S — CID 57185526

IUPAC(2S)-2-[(1S)-1-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)[C@H](SCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28O4S/c1-13(2)11-15(17(20)21)16(18(22)23-19(3,4)5)24-12-14-9-7-6-8-10-14/h6-10,13,15-16H,11-12H2,1-5H3,(H,20,21)/t15-,16+/m1/s1
InChIKeyMRQRAEWRYLQFBJ-CVEARBPZSA-N
MW352.50 g/mol
LogP4.38
Rot. Bonds8

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

(2S)-2-[(1S)-1-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid (PubChem CID 57185526) has the molecular formula C19H28O4S and a molecular weight of 352.50 g/mol. Its IUPAC name is (2S)-2-[(1S)-1-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-1-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid
PubChem CID57185526
Molecular FormulaC19H28O4S
Molecular Weight352.50 g/mol
Exact Mass352.17
IUPAC Name(2S)-2-[(1S)-1-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)[C@H](SCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28O4S/c1-13(2)11-15(17(20)21)16(18(22)23-19(3,4)5)24-12-14-9-7-6-8-10-14/h6-10,13,15-16H,11-12H2,1-5H3,(H,20,21)/t15-,16+/m1/s1
InChIKeyMRQRAEWRYLQFBJ-CVEARBPZSA-N
XLogP4.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-4-methyl-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid
CID 10640775
tert-butyl (2R,3R)-2-(benzylsulfanylmethyl)-3-hydroxybutanoate
CID 102379046
4-O-benzyl 1-O-tert-butyl 3-(methylaminomethyl)-2-(2-methylpropyl)butanedioate
CID 54031190
(Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid
CID 70187156
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 155669884
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
1-O,1-O,1-O-tribenzyl 2-O-tert-butyl (2R)-4-methylpentane-1,1,1,2-tetracarboxylate
CID 151930910
(2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 118499272
(2S)-4-methyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-phenylbutan-2-yl]amino]pentanoic acid
CID 15172723
4-methylpentan-2-ylsulfanylmethylbenzene
CID 118343527
(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 10634159

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-1-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(1S)-1-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid (CID 57185526) is (2S)-2-[(1S)-1-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-1-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-1-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)[C@H](SCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[(1S)-1-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid?
The InChIKey is MRQRAEWRYLQFBJ-CVEARBPZSA-N. The full InChI is InChI=1S/C19H28O4S/c1-13(2)11-15(17(20)21)16(18(22)23-19(3,4)5)24-12-14-9-7-6-8-10-14/h6-10,13,15-16H,11-12H2,1-5H3,(H,20,21)/t15-,16+/m1/s1.
What are the key properties of (2S)-2-[(1S)-1-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid?
(2S)-2-[(1S)-1-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid has a molecular weight of 352.50 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-1-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid is sourced from PubChem (CID 57185526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).