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

C22H25NO3S — CID 15935695

IUPAC(4S)-3-[(2R,3R)-2-methyl-3-phenyl-3-phenylsulfanylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@H](C)[C@@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO3S/c1-15(2)19-14-26-22(25)23(19)21(24)16(3)20(17-10-6-4-7-11-17)27-18-12-8-5-9-13-18/h4-13,15-16,19-20H,14H2,1-3H3/t16-,19+,20+/m0/s1
InChIKeyLUWMHHRYOQHBOD-PWIZWCRZSA-N
MW383.51 g/mol
LogP5.16
Rot. Bonds6

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

(4S)-3-[(2R,3R)-2-methyl-3-phenyl-3-phenylsulfanylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 15935695) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is (4S)-3-[(2R,3R)-2-methyl-3-phenyl-3-phenylsulfanylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2R,3R)-2-methyl-3-phenyl-3-phenylsulfanylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID15935695
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name(4S)-3-[(2R,3R)-2-methyl-3-phenyl-3-phenylsulfanylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@H](C)[C@@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO3S/c1-15(2)19-14-26-22(25)23(19)21(24)16(3)20(17-10-6-4-7-11-17)27-18-12-8-5-9-13-18/h4-13,15-16,19-20H,14H2,1-3H3/t16-,19+,20+/m0/s1
InChIKeyLUWMHHRYOQHBOD-PWIZWCRZSA-N
XLogP5.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.51
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2R,3R)-2-methyl-3-phenyl-3-phenylsulfanylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2R,3R)-2-methyl-3-phenyl-3-phenylsulfanylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 15935695) is (4S)-3-[(2R,3R)-2-methyl-3-phenyl-3-phenylsulfanylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2R,3R)-2-methyl-3-phenyl-3-phenylsulfanylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2R,3R)-2-methyl-3-phenyl-3-phenylsulfanylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1C(=O)[C@@H](C)[C@@H](Sc1ccccc1)c1ccccc1.
What is the InChIKey of (4S)-3-[(2R,3R)-2-methyl-3-phenyl-3-phenylsulfanylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is LUWMHHRYOQHBOD-PWIZWCRZSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-15(2)19-14-26-22(25)23(19)21(24)16(3)20(17-10-6-4-7-11-17)27-18-12-8-5-9-13-18/h4-13,15-16,19-20H,14H2,1-3H3/t16-,19+,20+/m0/s1.
What are the key properties of (4S)-3-[(2R,3R)-2-methyl-3-phenyl-3-phenylsulfanylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2R,3R)-2-methyl-3-phenyl-3-phenylsulfanylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 383.51 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2R,3R)-2-methyl-3-phenyl-3-phenylsulfanylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 15935695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).