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

C19H28O4S — CID 57121266

IUPAC(2S)-2-[(1R)-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-HZPDHXFCSA-N
MW352.50 g/mol
LogP4.38
Rot. Bonds8

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

(2S)-2-[(1R)-1-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid (PubChem CID 57121266) has the molecular formula C19H28O4S and a molecular weight of 352.50 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1R)-1-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid
PubChem CID57121266
Molecular FormulaC19H28O4S
Molecular Weight352.50 g/mol
Exact Mass352.17
IUPAC Name(2S)-2-[(1R)-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-HZPDHXFCSA-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(1R)-1-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid (CID 57121266) is (2S)-2-[(1R)-1-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(1R)-1-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(1R)-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-[(1R)-1-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid?
The InChIKey is MRQRAEWRYLQFBJ-HZPDHXFCSA-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-[(1R)-1-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid?
(2S)-2-[(1R)-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-[(1R)-1-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid is sourced from PubChem (CID 57121266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).