(4S)-3-[(2S,3S)-2-[(R)-(4-chlorophenyl)-methoxymethyl]-3-phenyl-3-sulfanylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one

C25H30ClNO4S — CID 24992630

IUPAC(4S)-3-[(2S,3S)-2-[(R)-(4-chlorophenyl)-methoxymethyl]-3-phenyl-3-sulfanylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCO[C@@H](c1ccc(Cl)cc1)[C@@H](C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C)[C@H](S)c1ccccc1
InChIInChI=1S/C25H30ClNO4S/c1-15(2)22-25(3,4)31-24(29)27(22)23(28)19(21(32)17-9-7-6-8-10-17)20(30-5)16-11-13-18(26)14-12-16/h6-15,19-22,32H,1-5H3/t19-,20+,21-,22+/m1/s1
InChIKeyGVHRXXXKOWPNLJ-MBDNFAEBSA-N
MW476.04 g/mol
LogP6.10
Rot. Bonds7

About (4S)-3-[(2S,3S)-2-[(R)-(4-chlorophenyl)-methoxymethyl]-3-phenyl-3-sulfanylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2S,3S)-2-[(R)-(4-chlorophenyl)-methoxymethyl]-3-phenyl-3-sulfanylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 24992630) has the molecular formula C25H30ClNO4S and a molecular weight of 476.04 g/mol. Its IUPAC name is (4S)-3-[(2S,3S)-2-[(R)-(4-chlorophenyl)-methoxymethyl]-3-phenyl-3-sulfanylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,3S)-2-[(R)-(4-chlorophenyl)-methoxymethyl]-3-phenyl-3-sulfanylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID24992630
Molecular FormulaC25H30ClNO4S
Molecular Weight476.04 g/mol
Exact Mass475.16
IUPAC Name(4S)-3-[(2S,3S)-2-[(R)-(4-chlorophenyl)-methoxymethyl]-3-phenyl-3-sulfanylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCO[C@@H](c1ccc(Cl)cc1)[C@@H](C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C)[C@H](S)c1ccccc1
InChIInChI=1S/C25H30ClNO4S/c1-15(2)22-25(3,4)31-24(29)27(22)23(28)19(21(32)17-9-7-6-8-10-17)20(30-5)16-11-13-18(26)14-12-16/h6-15,19-22,32H,1-5H3/t19-,20+,21-,22+/m1/s1
InChIKeyGVHRXXXKOWPNLJ-MBDNFAEBSA-N
XLogP6.10
TPSA55.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.04
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R,6S,E)-6-(4-chlorobenzyl)-4-methyl-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
CID 71451242
(4S)-4-benzyl-3-[(2R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanoyl]-1,3-oxazolidin-2-one
CID 11683353
(2R,3S)-3-(4-chlorophenyl)-3-methoxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
CID 101133843
(2R,3R)-3-(4-chlorophenyl)-3-methoxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
CID 101750834
(4S)-3-[2-[(S)-methoxy(phenyl)methyl]pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 138971741
(-)-(4R,5S)-3-[2(R)-(4-Chlorophenyl)propionyl]-4-methyl-5-phenyloxazolidin-2-one
CID 139070118
1-O-benzyl 2-O-methyl (2R,3S)-3-(4-chlorophenyl)pyrrolidine-1,2-dicarboxylate
CID 162405564
(4S)-4-benzyl-3-[(2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanoyl]-1,3-oxazolidin-2-one
CID 11654818
tert-butyl (2S,3S)-2-benzyl-5-oxo-3-phenylmethoxypyrrolidine-1-carboxylate
CID 10927039
(4R)-3-[(2S)-2-benzyl-3-phenylmethoxypropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11811024
(4R,5S)-3-[3-(4-Chlorophenyl)-propionyl]-4-methyl-5-phenyl-oxazolidin-2-one
CID 15162208
3-[3-(4-Chlorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 22185365

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3S)-2-[(R)-(4-chlorophenyl)-methoxymethyl]-3-phenyl-3-sulfanylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3S)-2-[(R)-(4-chlorophenyl)-methoxymethyl]-3-phenyl-3-sulfanylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 24992630) is (4S)-3-[(2S,3S)-2-[(R)-(4-chlorophenyl)-methoxymethyl]-3-phenyl-3-sulfanylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,3S)-2-[(R)-(4-chlorophenyl)-methoxymethyl]-3-phenyl-3-sulfanylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3S)-2-[(R)-(4-chlorophenyl)-methoxymethyl]-3-phenyl-3-sulfanylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one is CO[C@@H](c1ccc(Cl)cc1)[C@@H](C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C)[C@H](S)c1ccccc1.
What is the InChIKey of (4S)-3-[(2S,3S)-2-[(R)-(4-chlorophenyl)-methoxymethyl]-3-phenyl-3-sulfanylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is GVHRXXXKOWPNLJ-MBDNFAEBSA-N. The full InChI is InChI=1S/C25H30ClNO4S/c1-15(2)22-25(3,4)31-24(29)27(22)23(28)19(21(32)17-9-7-6-8-10-17)20(30-5)16-11-13-18(26)14-12-16/h6-15,19-22,32H,1-5H3/t19-,20+,21-,22+/m1/s1.
What are the key properties of (4S)-3-[(2S,3S)-2-[(R)-(4-chlorophenyl)-methoxymethyl]-3-phenyl-3-sulfanylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,3S)-2-[(R)-(4-chlorophenyl)-methoxymethyl]-3-phenyl-3-sulfanylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 476.04 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3S)-2-[(R)-(4-chlorophenyl)-methoxymethyl]-3-phenyl-3-sulfanylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 24992630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).