tert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate

C33H35NO7 — CID 69135262

IUPACtert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(O)=C1C(=O)OC(CCc2ccccc2)C1=O
InChIInChI=1S/C33H35NO7/c1-33(2,3)41-32(38)34-26(20-23-14-17-25(18-15-23)39-21-24-12-8-5-9-13-24)29(35)28-30(36)27(40-31(28)37)19-16-22-10-6-4-7-11-22/h4-15,17-18,26-27,35H,16,19-21H2,1-3H3,(H,34,38)
InChIKeyGUCFZUZVRKPUNY-UHFFFAOYSA-N
MW557.64 g/mol
LogP5.64
Rot. Bonds10

About tert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate

tert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate (PubChem CID 69135262) has the molecular formula C33H35NO7 and a molecular weight of 557.64 g/mol. Its IUPAC name is tert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
PubChem CID69135262
Molecular FormulaC33H35NO7
Molecular Weight557.64 g/mol
Exact Mass557.24
IUPAC Nametert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(O)=C1C(=O)OC(CCc2ccccc2)C1=O
InChIInChI=1S/C33H35NO7/c1-33(2,3)41-32(38)34-26(20-23-14-17-25(18-15-23)39-21-24-12-8-5-9-13-24)29(35)28-30(36)27(40-31(28)37)19-16-22-10-6-4-7-11-22/h4-15,17-18,26-27,35H,16,19-21H2,1-3H3,(H,34,38)
InChIKeyGUCFZUZVRKPUNY-UHFFFAOYSA-N
XLogP5.64
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.64
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15659549
3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]benzoic acid
CID 10322708
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917545
tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588
[(2S)-2-benzamido-3-phenylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 141160765
tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 51356831
tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 11519908
tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate
CID 51357113
4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid
CID 90037769
(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
CID 51357665

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate (CID 69135262) is tert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(O)=C1C(=O)OC(CCc2ccccc2)C1=O.
What is the InChIKey of tert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
The InChIKey is GUCFZUZVRKPUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO7/c1-33(2,3)41-32(38)34-26(20-23-14-17-25(18-15-23)39-21-24-12-8-5-9-13-24)29(35)28-30(36)27(40-31(28)37)19-16-22-10-6-4-7-11-22/h4-15,17-18,26-27,35H,16,19-21H2,1-3H3,(H,34,38).
What are the key properties of tert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
tert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate has a molecular weight of 557.64 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 69135262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).