(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methylsulfanyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one

C32H32N2O6S — CID 58354311

IUPAC(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methylsulfanyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
SMILESCSc1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccccc3)cc2)C(=O)N2C(=O)OC(C)(C)[C@@H]2c2ccccc2)no1
InChIInChI=1S/C32H32N2O6S/c1-31(2)27(24-13-9-6-10-14-24)34(30(37)39-31)29(36)32(3,28(35)25-19-26(41-4)40-33-25)38-20-21-15-17-23(18-16-21)22-11-7-5-8-12-22/h5-19,27-28,35H,20H2,1-4H3/t27-,28-,32-/m0/s1
InChIKeyDGXOCAIHEGSFKS-HPSLPFNASA-N
MW572.68 g/mol
LogP6.57
Rot. Bonds9

About (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methylsulfanyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methylsulfanyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 58354311) has the molecular formula C32H32N2O6S and a molecular weight of 572.68 g/mol. Its IUPAC name is (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methylsulfanyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methylsulfanyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
PubChem CID58354311
Molecular FormulaC32H32N2O6S
Molecular Weight572.68 g/mol
Exact Mass572.20
IUPAC Name(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methylsulfanyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
SMILESCSc1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccccc3)cc2)C(=O)N2C(=O)OC(C)(C)[C@@H]2c2ccccc2)no1
InChIInChI=1S/C32H32N2O6S/c1-31(2)27(24-13-9-6-10-14-24)34(30(37)39-31)29(36)32(3,28(35)25-19-26(41-4)40-33-25)38-20-21-15-17-23(18-16-21)22-11-7-5-8-12-22/h5-19,27-28,35H,20H2,1-4H3/t27-,28-,32-/m0/s1
InChIKeyDGXOCAIHEGSFKS-HPSLPFNASA-N
XLogP6.57
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.68
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methylsulfanyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methylsulfanyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (CID 58354311) is (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methylsulfanyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methylsulfanyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methylsulfanyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one is CSc1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccccc3)cc2)C(=O)N2C(=O)OC(C)(C)[C@@H]2c2ccccc2)no1.
What is the InChIKey of (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methylsulfanyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is DGXOCAIHEGSFKS-HPSLPFNASA-N. The full InChI is InChI=1S/C32H32N2O6S/c1-31(2)27(24-13-9-6-10-14-24)34(30(37)39-31)29(36)32(3,28(35)25-19-26(41-4)40-33-25)38-20-21-15-17-23(18-16-21)22-11-7-5-8-12-22/h5-19,27-28,35H,20H2,1-4H3/t27-,28-,32-/m0/s1.
What are the key properties of (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methylsulfanyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methylsulfanyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 572.68 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methylsulfanyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 58354311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).