(4S)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

C29H30N2O6 — CID 16726977

About (4S)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 16726977) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is (4S)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
• PubChem CID: 16726977
• Molecular Formula: C29H30N2O6
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.21
• IUPAC Name: (4S)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
• SMILES: CC(C)[C@@H]1N(C(=O)[C@H](C)[C@@](C)(O)c2ccc([N+](=O)[O-])cc2)C(=O)OC1(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H30N2O6/c1-19(2)25-29(22-11-7-5-8-12-22,23-13-9-6-10-14-23)37-27(33)30(25)26(32)20(3)28(4,34)21-15-17-24(18-16-21)31(35)36/h5-20,25,34H,1-4H3/t20-,25-,28+/m0/s1
• InChIKey: YOOZJKQGNUGZDE-OOYKWLJTSA-N
• XLogP: 5.39
• TPSA: 109.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 16726977) is (4S)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@@H]1N(C(=O)[C@H](C)[C@@](C)(O)c2ccc([N+](=O)[O-])cc2)C(=O)OC1(c1ccccc1)c1ccccc1.

What is the InChIKey of (4S)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?

The InChIKey is YOOZJKQGNUGZDE-OOYKWLJTSA-N. The full InChI is InChI=1S/C29H30N2O6/c1-19(2)25-29(22-11-7-5-8-12-22,23-13-9-6-10-14-23)37-27(33)30(25)26(32)20(3)28(4,34)21-15-17-24(18-16-21)31(35)36/h5-20,25,34H,1-4H3/t20-,25-,28+/m0/s1.

What are the key properties of (4S)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?

(4S)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 502.57 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 16726977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).