tert-butyl 3-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]methyl]-4-oxo-4-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]butanoate

C33H46NO8P — CID 101196958

IUPACtert-butyl 3-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]methyl]-4-oxo-4-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]butanoate
SMILESCC(C)(C)OC(=O)CC(Cc1ccc(CP(=O)(OC(C)(C)C)OC(C)(C)C)cc1)C(=O)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C33H46NO8P/c1-31(2,3)40-28(35)20-26(29(36)34-27(21-39-30(34)37)25-13-11-10-12-14-25)19-23-15-17-24(18-16-23)22-43(38,41-32(4,5)6)42-33(7,8)9/h10-18,26-27H,19-22H2,1-9H3/t26?,27-/m1/s1
InChIKeyCZMXCDOIIGIKFH-SSYAZFEXSA-N
MW615.70 g/mol
LogP7.62
Rot. Bonds10

About tert-butyl 3-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]methyl]-4-oxo-4-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]butanoate

tert-butyl 3-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]methyl]-4-oxo-4-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]butanoate (PubChem CID 101196958) has the molecular formula C33H46NO8P and a molecular weight of 615.70 g/mol. Its IUPAC name is tert-butyl 3-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]methyl]-4-oxo-4-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]methyl]-4-oxo-4-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]butanoate
PubChem CID101196958
Molecular FormulaC33H46NO8P
Molecular Weight615.70 g/mol
Exact Mass615.30
IUPAC Nametert-butyl 3-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]methyl]-4-oxo-4-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]butanoate
SMILESCC(C)(C)OC(=O)CC(Cc1ccc(CP(=O)(OC(C)(C)C)OC(C)(C)C)cc1)C(=O)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C33H46NO8P/c1-31(2,3)40-28(35)20-26(29(36)34-27(21-39-30(34)37)25-13-11-10-12-14-25)19-23-15-17-24(18-16-23)22-43(38,41-32(4,5)6)42-33(7,8)9/h10-18,26-27H,19-22H2,1-9H3/t26?,27-/m1/s1
InChIKeyCZMXCDOIIGIKFH-SSYAZFEXSA-N
XLogP7.62
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.70
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]methyl]-4-oxo-4-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]butanoate?
The IUPAC name of tert-butyl 3-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]methyl]-4-oxo-4-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]butanoate (CID 101196958) is tert-butyl 3-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]methyl]-4-oxo-4-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]butanoate.
What is the SMILES notation for tert-butyl 3-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]methyl]-4-oxo-4-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]butanoate?
The canonical SMILES for tert-butyl 3-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]methyl]-4-oxo-4-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]butanoate is CC(C)(C)OC(=O)CC(Cc1ccc(CP(=O)(OC(C)(C)C)OC(C)(C)C)cc1)C(=O)N1C(=O)OC[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl 3-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]methyl]-4-oxo-4-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]butanoate?
The InChIKey is CZMXCDOIIGIKFH-SSYAZFEXSA-N. The full InChI is InChI=1S/C33H46NO8P/c1-31(2,3)40-28(35)20-26(29(36)34-27(21-39-30(34)37)25-13-11-10-12-14-25)19-23-15-17-24(18-16-23)22-43(38,41-32(4,5)6)42-33(7,8)9/h10-18,26-27H,19-22H2,1-9H3/t26?,27-/m1/s1.
What are the key properties of tert-butyl 3-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]methyl]-4-oxo-4-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]butanoate?
tert-butyl 3-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]methyl]-4-oxo-4-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]butanoate has a molecular weight of 615.70 g/mol, XLogP of 7.62, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]methyl]-4-oxo-4-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]butanoate is sourced from PubChem (CID 101196958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).