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

C27H26N2O6S — CID 24992632

IUPAC(4S,5R)-3-[(2R,3R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-3-methylsulfanyl-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESCS[C@@H](c1ccccc1)[C@@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H26N2O6S/c1-17-24(19-9-5-3-6-10-19)35-27(32)28(17)26(31)22(25(36-2)20-11-7-4-8-12-20)23(30)18-13-15-21(16-14-18)29(33)34/h3-17,22-25,30H,1-2H3/t17-,22-,23-,24-,25-/m0/s1
InChIKeyKDQOSXWSOKVZTB-QAMDWANKSA-N
MW506.58 g/mol
LogP5.46
Rot. Bonds8

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

(4S,5R)-3-[(2R,3R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-3-methylsulfanyl-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 24992632) has the molecular formula C27H26N2O6S and a molecular weight of 506.58 g/mol. Its IUPAC name is (4S,5R)-3-[(2R,3R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-3-methylsulfanyl-3-phenylpropanoyl]-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-methylsulfanyl-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID24992632
Molecular FormulaC27H26N2O6S
Molecular Weight506.58 g/mol
Exact Mass506.15
IUPAC Name(4S,5R)-3-[(2R,3R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-3-methylsulfanyl-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESCS[C@@H](c1ccccc1)[C@@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H26N2O6S/c1-17-24(19-9-5-3-6-10-19)35-27(32)28(17)26(31)22(25(36-2)20-11-7-4-8-12-20)23(30)18-13-15-21(16-14-18)29(33)34/h3-17,22-25,30H,1-2H3/t17-,22-,23-,24-,25-/m0/s1
InChIKeyKDQOSXWSOKVZTB-QAMDWANKSA-N
XLogP5.46
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 55.46
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-[2-Hydroxy-2-(4-nitrophenyl)ethyl]-5-methyl-2-phenyl-1,3-thiazolidin-4-one
CID 2828174
(4R,5S,6S)-3-[(3S,5R)-5-[2-fluoro-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22864682
(4R,5S,6S)-3-[(3S,5S)-5-(difluoromethylsulfanylmethyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88474800
(4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5R)-5-[2-fluoro-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 141584118
(4-nitrophenyl)methyl N-allyl-N-[1-[[(3R,4S)-1-(cyclohexanecarbonyl)-4-hydroxy-4-phenyl-pyrrolidin-3-yl]methyl]-4-piperidyl]carbamate
CID 16728020
(5R)-5-[(S)-hydroxy-(4-nitrophenyl)methyl]-3-methyl-1,3-thiazolidine-2,4-dione
CID 71477670
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
(2S,4R)-2-(carbamoylmethyl)thiomethyl-4-hydroxy-1-(4-nitrobenzyloxycarbonyl)pyrrolidine
CID 10666767

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[(2R,3R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-3-methylsulfanyl-3-phenylpropanoyl]-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-methylsulfanyl-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 24992632) is (4S,5R)-3-[(2R,3R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-3-methylsulfanyl-3-phenylpropanoyl]-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-methylsulfanyl-3-phenylpropanoyl]-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-methylsulfanyl-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is CS[C@@H](c1ccccc1)[C@@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C)[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4S,5R)-3-[(2R,3R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-3-methylsulfanyl-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is KDQOSXWSOKVZTB-QAMDWANKSA-N. The full InChI is InChI=1S/C27H26N2O6S/c1-17-24(19-9-5-3-6-10-19)35-27(32)28(17)26(31)22(25(36-2)20-11-7-4-8-12-20)23(30)18-13-15-21(16-14-18)29(33)34/h3-17,22-25,30H,1-2H3/t17-,22-,23-,24-,25-/m0/s1.
What are the key properties of (4S,5R)-3-[(2R,3R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-3-methylsulfanyl-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4S,5R)-3-[(2R,3R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-3-methylsulfanyl-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 506.58 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 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-methylsulfanyl-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 24992632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).