3-[2-[(S)-methylsulfanyl(phenyl)methyl]butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C18H25NO3S — CID 67883241

IUPAC3-[2-[(S)-methylsulfanyl(phenyl)methyl]butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCC(C(=O)N1C(=O)OCC1C(C)C)[C@H](SC)c1ccccc1
InChIInChI=1S/C18H25NO3S/c1-5-14(16(23-4)13-9-7-6-8-10-13)17(20)19-15(12(2)3)11-22-18(19)21/h6-10,12,14-16H,5,11H2,1-4H3/t14?,15?,16-/m1/s1
InChIKeyGKTPQMKRHQOCQP-UYSNPLJNSA-N
MW335.47 g/mol
LogP4.12
Rot. Bonds6

About 3-[2-[(S)-methylsulfanyl(phenyl)methyl]butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

3-[2-[(S)-methylsulfanyl(phenyl)methyl]butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 67883241) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 3-[2-[(S)-methylsulfanyl(phenyl)methyl]butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[(S)-methylsulfanyl(phenyl)methyl]butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID67883241
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name3-[2-[(S)-methylsulfanyl(phenyl)methyl]butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCC(C(=O)N1C(=O)OCC1C(C)C)[C@H](SC)c1ccccc1
InChIInChI=1S/C18H25NO3S/c1-5-14(16(23-4)13-9-7-6-8-10-13)17(20)19-15(12(2)3)11-22-18(19)21/h6-10,12,14-16H,5,11H2,1-4H3/t14?,15?,16-/m1/s1
InChIKeyGKTPQMKRHQOCQP-UYSNPLJNSA-N
XLogP4.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-2,3-dibenzyl-1,4-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,4-dione
CID 134462003
(4S)-3-(2-methyl-3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134835001
(4S)-3-[(2S,3S)-3-azido-2-bromo-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11995499
1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-phenylethane-1,2-dione
CID 11832186
(4S)-3-[(2R,3S)-2-methyl-3-phenyl-3-trimethylsilyloxypropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 24746063
3-(2-phenylselanylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 22298317
(4S)-3-[(2S)-2-(4-fluorophenyl)butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 130277630
(4S)-4-propan-2-yl-3-[(2S)-2-(trideuteriomethyl)butanoyl]-1,3-oxazolidin-2-one
CID 131667934
(4S)-3-[(1S)-1-phenylpropyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134975680
(4R)-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11010755
2-methyl-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pentane-1,3-dione
CID 10444361
4-benzyl-3-[(2S)-2-ethyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 175760920

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(S)-methylsulfanyl(phenyl)methyl]butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[(S)-methylsulfanyl(phenyl)methyl]butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 67883241) is 3-[2-[(S)-methylsulfanyl(phenyl)methyl]butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[(S)-methylsulfanyl(phenyl)methyl]butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[(S)-methylsulfanyl(phenyl)methyl]butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CCC(C(=O)N1C(=O)OCC1C(C)C)[C@H](SC)c1ccccc1.
What is the InChIKey of 3-[2-[(S)-methylsulfanyl(phenyl)methyl]butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is GKTPQMKRHQOCQP-UYSNPLJNSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-5-14(16(23-4)13-9-7-6-8-10-13)17(20)19-15(12(2)3)11-22-18(19)21/h6-10,12,14-16H,5,11H2,1-4H3/t14?,15?,16-/m1/s1.
What are the key properties of 3-[2-[(S)-methylsulfanyl(phenyl)methyl]butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
3-[2-[(S)-methylsulfanyl(phenyl)methyl]butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 335.47 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(S)-methylsulfanyl(phenyl)methyl]butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 67883241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).