butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate

C31H33NO5 — CID 142061099

IUPACbutyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate
SMILESCCCCOC(=O)C[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C31H33NO5/c1-2-3-18-36-29(33)21-27(19-24-14-16-26(17-15-24)25-12-8-5-9-13-25)30(34)32-28(22-37-31(32)35)20-23-10-6-4-7-11-23/h4-17,27-28H,2-3,18-22H2,1H3/t27-,28+/m0/s1
InChIKeyXSTPIWQUOZOXDF-WUFINQPMSA-N
MW499.61 g/mol
LogP5.84
Rot. Bonds11

About butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate

butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate (PubChem CID 142061099) has the molecular formula C31H33NO5 and a molecular weight of 499.61 g/mol. Its IUPAC name is butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate.

Molecular Properties

Compound Namebutyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate
PubChem CID142061099
Molecular FormulaC31H33NO5
Molecular Weight499.61 g/mol
Exact Mass499.24
IUPAC Namebutyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate
SMILESCCCCOC(=O)C[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C31H33NO5/c1-2-3-18-36-29(33)21-27(19-24-14-16-26(17-15-24)25-12-8-5-9-13-25)30(34)32-28(22-37-31(32)35)20-23-10-6-4-7-11-23/h4-17,27-28H,2-3,18-22H2,1H3/t27-,28+/m0/s1
InChIKeyXSTPIWQUOZOXDF-WUFINQPMSA-N
XLogP5.84
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate?
The IUPAC name of butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate (CID 142061099) is butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate.
What is the SMILES notation for butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate?
The canonical SMILES for butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate is CCCCOC(=O)C[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.
What is the InChIKey of butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate?
The InChIKey is XSTPIWQUOZOXDF-WUFINQPMSA-N. The full InChI is InChI=1S/C31H33NO5/c1-2-3-18-36-29(33)21-27(19-24-14-16-26(17-15-24)25-12-8-5-9-13-25)30(34)32-28(22-37-31(32)35)20-23-10-6-4-7-11-23/h4-17,27-28H,2-3,18-22H2,1H3/t27-,28+/m0/s1.
What are the key properties of butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate?
butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate has a molecular weight of 499.61 g/mol, XLogP of 5.84, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate is sourced from PubChem (CID 142061099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).