(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-1,3-oxazolidin-2-one

C20H20N2O6 — CID 11338084

IUPAC(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-1,3-oxazolidin-2-one
SMILESC[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N2O6/c1-13(18(23)15-7-9-16(10-8-15)22(26)27)19(24)21-17(12-28-20(21)25)11-14-5-3-2-4-6-14/h2-10,13,17-18,23H,11-12H2,1H3/t13-,17+,18+/m1/s1
InChIKeyLEHHVZVXRZBCGZ-BVGQSLNGSA-N
MW384.39 g/mol
LogP2.85
Rot. Bonds6

About (4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-1,3-oxazolidin-2-one (PubChem CID 11338084) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-1,3-oxazolidin-2-one
PubChem CID11338084
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-1,3-oxazolidin-2-one
SMILESC[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N2O6/c1-13(18(23)15-7-9-16(10-8-15)22(26)27)19(24)21-17(12-28-20(21)25)11-14-5-3-2-4-6-14/h2-10,13,17-18,23H,11-12H2,1H3/t13-,17+,18+/m1/s1
InChIKeyLEHHVZVXRZBCGZ-BVGQSLNGSA-N
XLogP2.85
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Nifeviroc
CID 16663418
beta-hydroxy-4-nitro-N-(phenylacetyl)phenylalanine
CID 3647975
4-nitrobenzyl allyl(1-(((3S,4R)-1-(cyclopentanecarbonyl)-4-(3-fluorophenyl)-4-hydroxypyrrolidin-3-yl)methyl)piperidin-4-yl)carbamate
CID 49864969
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]cyclohexanecarboxamide
CID 5046881
4-nitrobenzyl allyl(1-(((3S,4R)-1-(cyclopentanecarbonyl)-4-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl)methyl)piperidin-4-yl)carbamate
CID 49864968
Ethyl 2-acetamido-3-hydroxy-3-(4-nitrophenyl)propanoate
CID 5157698
(2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propanoic acid
CID 71524720
(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)-N-phenethylpropanamide
CID 44200924
(2R,3S)-2-amino-3-hydroxy-N-((S)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl)-3-(4-nitrophenyl)propanamide
CID 44592735
(S)-2-((S)-2-((2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanamido)-4-methylpentanamido)-3-phenylpropanoic acid
CID 44187558
(2R,3S)-2-amino-N-benzyl-3-hydroxy-3-(4-nitrophenyl)propanamide
CID 44200814
N-[1,3-dihydroxy-2-methyl-1-(4-nitrophenyl)propan-2-yl]-1-methyl-4-propylpyrrolidine-2-carboxamide
CID 44274535

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-1,3-oxazolidin-2-one (CID 11338084) is (4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-1,3-oxazolidin-2-one is C[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-1,3-oxazolidin-2-one?
The InChIKey is LEHHVZVXRZBCGZ-BVGQSLNGSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-13(18(23)15-7-9-16(10-8-15)22(26)27)19(24)21-17(12-28-20(21)25)11-14-5-3-2-4-6-14/h2-10,13,17-18,23H,11-12H2,1H3/t13-,17+,18+/m1/s1.
What are the key properties of (4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-1,3-oxazolidin-2-one has a molecular weight of 384.39 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11338084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).