(4S,5R)-3-[(2R,3R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-3-phenyl-3-sulfanylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C26H24N2O6S — CID 24992631

IUPAC(4S,5R)-3-[(2R,3R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-3-phenyl-3-sulfanylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)[C@@H]([C@@H](O)c1ccc([N+](=O)[O-])cc1)[C@@H](S)c1ccccc1
InChIInChI=1S/C26H24N2O6S/c1-16-23(18-8-4-2-5-9-18)34-26(31)27(16)25(30)21(24(35)19-10-6-3-7-11-19)22(29)17-12-14-20(15-13-17)28(32)33/h2-16,21-24,29,35H,1H3/t16-,21-,22-,23-,24-/m0/s1
InChIKeyFGLPJISGBCOAQF-AGIBEUSCSA-N
MW492.55 g/mol
LogP5.02
Rot. Bonds7

About (4S,5R)-3-[(2R,3R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-3-phenyl-3-sulfanylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4S,5R)-3-[(2R,3R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-3-phenyl-3-sulfanylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 24992631) has the molecular formula C26H24N2O6S and a molecular weight of 492.55 g/mol. Its IUPAC name is (4S,5R)-3-[(2R,3R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-3-phenyl-3-sulfanylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[(2R,3R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-3-phenyl-3-sulfanylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID24992631
Molecular FormulaC26H24N2O6S
Molecular Weight492.55 g/mol
Exact Mass492.14
IUPAC Name(4S,5R)-3-[(2R,3R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-3-phenyl-3-sulfanylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)[C@@H]([C@@H](O)c1ccc([N+](=O)[O-])cc1)[C@@H](S)c1ccccc1
InChIInChI=1S/C26H24N2O6S/c1-16-23(18-8-4-2-5-9-18)34-26(31)27(16)25(30)21(24(35)19-10-6-3-7-11-19)22(29)17-12-14-20(15-13-17)28(32)33/h2-16,21-24,29,35H,1H3/t16-,21-,22-,23-,24-/m0/s1
InChIKeyFGLPJISGBCOAQF-AGIBEUSCSA-N
XLogP5.02
TPSA109.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl N-allyl-N-[1-[[(3R,4S)-1-(cyclohexanecarbonyl)-4-hydroxy-4-phenyl-pyrrolidin-3-yl]methyl]-4-piperidyl]carbamate
CID 16728020
4-Methyl-8-(4-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 72778021
(2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoro-2-[(R)-hydroxy-(4-nitrophenyl)methyl]propan-1-one
CID 101408922
[(2R,3R)-2-methyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxooctan-3-yl] 4-nitrobenzoate
CID 10480393
(1R,3R,4S,7R,8R,11R)-4-methyl-8-(4-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 11271446
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1S)-1-hydroxy-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate
CID 10579294
(4-nitrophenyl)methyl (2S,4S)-2-[(1R)-1-hydroxy-3-[methyl(prop-2-enoxycarbonyl)amino]propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10818452
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate
CID 10841145
(4-nitrophenyl)methyl (2S,4S)-2-[(1R)-3-(dimethylamino)-1-hydroxypropyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10841639
(4-nitrophenyl)methyl N-[1-[[1-(cyclohexanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 11685832
(4-nitrophenyl)methyl (2R,4S)-2-[3-(dimethylamino)-3-oxopropyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 14830207
4-nitrobenzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4R)-3-(4-nitrobenzyloxycarbonyl)thiazolidin-4-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15117432

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[(2R,3R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-3-phenyl-3-sulfanylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[(2R,3R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-3-phenyl-3-sulfanylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 24992631) is (4S,5R)-3-[(2R,3R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-3-phenyl-3-sulfanylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[(2R,3R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-3-phenyl-3-sulfanylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[(2R,3R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-3-phenyl-3-sulfanylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is C[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)[C@@H]([C@@H](O)c1ccc([N+](=O)[O-])cc1)[C@@H](S)c1ccccc1.
What is the InChIKey of (4S,5R)-3-[(2R,3R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-3-phenyl-3-sulfanylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is FGLPJISGBCOAQF-AGIBEUSCSA-N. The full InChI is InChI=1S/C26H24N2O6S/c1-16-23(18-8-4-2-5-9-18)34-26(31)27(16)25(30)21(24(35)19-10-6-3-7-11-19)22(29)17-12-14-20(15-13-17)28(32)33/h2-16,21-24,29,35H,1H3/t16-,21-,22-,23-,24-/m0/s1.
What are the key properties of (4S,5R)-3-[(2R,3R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-3-phenyl-3-sulfanylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4S,5R)-3-[(2R,3R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-3-phenyl-3-sulfanylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 492.55 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[(2R,3R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-3-phenyl-3-sulfanylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 24992631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).