[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetate

C29H30N2O5 — CID 118235232

IUPAC[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetate
SMILESO=C(Cc1ccc(CCCCc2ccccc2)cc1)NOC(=O)CN1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C29H30N2O5/c32-27(19-24-17-15-23(16-18-24)12-8-7-11-22-9-3-1-4-10-22)30-36-28(33)20-31-26(21-35-29(31)34)25-13-5-2-6-14-25/h1-6,9-10,13-18,26H,7-8,11-12,19-21H2,(H,30,32)/t26-/m1/s1
InChIKeyZQUGNNDWJSCNCU-AREMUKBSSA-N
MW486.57 g/mol
LogP4.56
Rot. Bonds10

About [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetate

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetate (PubChem CID 118235232) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetate.

Molecular Properties

Compound Name[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetate
PubChem CID118235232
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Name[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetate
SMILESO=C(Cc1ccc(CCCCc2ccccc2)cc1)NOC(=O)CN1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C29H30N2O5/c32-27(19-24-17-15-23(16-18-24)12-8-7-11-22-9-3-1-4-10-22)30-36-28(33)20-31-26(21-35-29(31)34)25-13-5-2-6-14-25/h1-6,9-10,13-18,26H,7-8,11-12,19-21H2,(H,30,32)/t26-/m1/s1
InChIKeyZQUGNNDWJSCNCU-AREMUKBSSA-N
XLogP4.56
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetate?
The IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetate (CID 118235232) is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetate.
What is the SMILES notation for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetate?
The canonical SMILES for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetate is O=C(Cc1ccc(CCCCc2ccccc2)cc1)NOC(=O)CN1C(=O)OC[C@@H]1c1ccccc1.
What is the InChIKey of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetate?
The InChIKey is ZQUGNNDWJSCNCU-AREMUKBSSA-N. The full InChI is InChI=1S/C29H30N2O5/c32-27(19-24-17-15-23(16-18-24)12-8-7-11-22-9-3-1-4-10-22)30-36-28(33)20-31-26(21-35-29(31)34)25-13-5-2-6-14-25/h1-6,9-10,13-18,26H,7-8,11-12,19-21H2,(H,30,32)/t26-/m1/s1.
What are the key properties of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetate?
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetate has a molecular weight of 486.57 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetate is sourced from PubChem (CID 118235232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).