(4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one

C54H59N3O9 — CID 159626952

IUPAC(4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one
SMILESCC(C)[C@@H]1N(C(=O)CCc2ccccc2)C(=O)OC1(C)C.C[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)CCc1ccccc1.O=C(CCc1ccccc1)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C19H19NO3.C18H17NO3.C17H23NO3/c1-14-18(16-10-6-3-7-11-16)23-19(22)20(14)17(21)13-12-15-8-4-2-5-9-15;20-17(12-11-14-7-3-1-4-8-14)19-16(13-22-18(19)21)15-9-5-2-6-10-15;1-12(2)15-17(3,4)21-16(20)18(15)14(19)11-10-13-8-6-5-7-9-13/h2-11,14,18H,12-13H2,1H3;1-10,16H,11-13H2;5-9,12,15H,10-11H2,1-4H3/t14-,18-;16-;15-/m010/s1
InChIKeyMOPRXCOMYGNMNL-OZBDOABMSA-N
MW894.08 g/mol
LogP10.47
Rot. Bonds12

About (4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one

(4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one (PubChem CID 159626952) has the molecular formula C54H59N3O9 and a molecular weight of 894.08 g/mol. Its IUPAC name is (4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one
PubChem CID159626952
Molecular FormulaC54H59N3O9
Molecular Weight894.08 g/mol
Exact Mass893.43
IUPAC Name(4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one
SMILESCC(C)[C@@H]1N(C(=O)CCc2ccccc2)C(=O)OC1(C)C.C[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)CCc1ccccc1.O=C(CCc1ccccc1)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C19H19NO3.C18H17NO3.C17H23NO3/c1-14-18(16-10-6-3-7-11-16)23-19(22)20(14)17(21)13-12-15-8-4-2-5-9-15;20-17(12-11-14-7-3-1-4-8-14)19-16(13-22-18(19)21)15-9-5-2-6-10-15;1-12(2)15-17(3,4)21-16(20)18(15)14(19)11-10-13-8-6-5-7-9-13/h2-11,14,18H,12-13H2,1H3;1-10,16H,11-13H2;5-9,12,15H,10-11H2,1-4H3/t14-,18-;16-;15-/m010/s1
InChIKeyMOPRXCOMYGNMNL-OZBDOABMSA-N
XLogP10.47
TPSA139.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.08
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one (CID 159626952) is (4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one is CC(C)[C@@H]1N(C(=O)CCc2ccccc2)C(=O)OC1(C)C.C[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)CCc1ccccc1.O=C(CCc1ccccc1)N1C(=O)OC[C@@H]1c1ccccc1.
What is the InChIKey of (4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one?
The InChIKey is MOPRXCOMYGNMNL-OZBDOABMSA-N. The full InChI is InChI=1S/C19H19NO3.C18H17NO3.C17H23NO3/c1-14-18(16-10-6-3-7-11-16)23-19(22)20(14)17(21)13-12-15-8-4-2-5-9-15;20-17(12-11-14-7-3-1-4-8-14)19-16(13-22-18(19)21)15-9-5-2-6-10-15;1-12(2)15-17(3,4)21-16(20)18(15)14(19)11-10-13-8-6-5-7-9-13/h2-11,14,18H,12-13H2,1H3;1-10,16H,11-13H2;5-9,12,15H,10-11H2,1-4H3/t14-,18-;16-;15-/m010/s1.
What are the key properties of (4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one?
(4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one has a molecular weight of 894.08 g/mol, XLogP of 10.47, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-dimethyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 159626952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).