tert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

C26H29NO6 — CID 91008710

IUPACtert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)C1C(=O)OC(CCc2ccccc2)C1=O
InChIInChI=1S/C26H29NO6/c1-26(2,3)33-25(31)27-19(16-18-12-8-5-9-13-18)22(28)21-23(29)20(32-24(21)30)15-14-17-10-6-4-7-11-17/h4-13,19-21H,14-16H2,1-3H3,(H,27,31)
InChIKeyNBSRXETXQPQFGQ-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.43
Rot. Bonds8

About tert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 91008710) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is tert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID91008710
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Nametert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)C1C(=O)OC(CCc2ccccc2)C1=O
InChIInChI=1S/C26H29NO6/c1-26(2,3)33-25(31)27-19(16-18-12-8-5-9-13-18)22(28)21-23(29)20(32-24(21)30)15-14-17-10-6-4-7-11-17/h4-13,19-21H,14-16H2,1-3H3,(H,27,31)
InChIKeyNBSRXETXQPQFGQ-UHFFFAOYSA-N
XLogP3.43
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl (R)-4-(Boc-amino)-3-oxo-5-phenylpentanoate
CID 71818854
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
CID 71818855
(3S,5S,1'S)-3-benzyl-5-[1'-(tert-butoxycarbonylamino)--2'-phenylethyl]-4,5-dihydrofuran-2(3H)-one
CID 10000778
PheBK
CID 11045929
(5R)-5-[(1S)-1-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-phenylethyl]tetrahydro-2-oxo-3-furancarboxyli
CID 13884421
methyl (3S)-2-(2-methoxyacetyl)-3-(methoxycarbonylamino)-5-phenylpentanoate
CID 24750443
tert-butyl N-[(1S)-1-[(2S,4R)-4-[(4-fluorophenyl)methyl]-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
CID 10787884
tert-butyl N-[(1S)-1-[(4R)-4-[(2,4-difluorophenyl)methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate
CID 18391159
tert-butyl N-[(1S)-1-[(4R)-4-[(2-fluorophenyl)methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate
CID 67591538
5(S)-[1(S)-(Boc-amino)-2-phenylethyl]-3(R)-(m-fluorophenylmethyl)-dihydrofuran-2-(3H)-one
CID 67718720
5(S)[1(S)-(Boc-Amino)-2-phenylethyl]-3(R)-[(o-fluorophenyl)methyl]dihydrofuran-2-(3H)-one
CID 70149348
(4R)-5-[4-(3-fluorophenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid
CID 139483692

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 91008710) is tert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)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-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is NBSRXETXQPQFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO6/c1-26(2,3)33-25(31)27-19(16-18-12-8-5-9-13-18)22(28)21-23(29)20(32-24(21)30)15-14-17-10-6-4-7-11-17/h4-13,19-21H,14-16H2,1-3H3,(H,27,31).
What are the key properties of tert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-yl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 451.52 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 91008710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).