tert-butyl (3R)-3-benzyl-4-oxo-4-[[2-oxo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]ethyl]amino]butanoate

C27H34N2O6 — CID 58406255

IUPACtert-butyl (3R)-3-benzyl-4-oxo-4-[[2-oxo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]ethyl]amino]butanoate
SMILESCC(C)(C)OC(=O)C[C@@H](Cc1ccccc1)C(=O)NCC(=O)OCC(=O)NCCc1ccccc1
InChIInChI=1S/C27H34N2O6/c1-27(2,3)35-24(31)17-22(16-21-12-8-5-9-13-21)26(33)29-18-25(32)34-19-23(30)28-15-14-20-10-6-4-7-11-20/h4-13,22H,14-19H2,1-3H3,(H,28,30)(H,29,33)/t22-/m1/s1
InChIKeyGCPUQNCBBMEQAF-JOCHJYFZSA-N
MW482.58 g/mol
LogP2.60
Rot. Bonds12

About tert-butyl (3R)-3-benzyl-4-oxo-4-[[2-oxo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]ethyl]amino]butanoate

tert-butyl (3R)-3-benzyl-4-oxo-4-[[2-oxo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]ethyl]amino]butanoate (PubChem CID 58406255) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is tert-butyl (3R)-3-benzyl-4-oxo-4-[[2-oxo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]ethyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-benzyl-4-oxo-4-[[2-oxo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]ethyl]amino]butanoate
PubChem CID58406255
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Nametert-butyl (3R)-3-benzyl-4-oxo-4-[[2-oxo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]ethyl]amino]butanoate
SMILESCC(C)(C)OC(=O)C[C@@H](Cc1ccccc1)C(=O)NCC(=O)OCC(=O)NCCc1ccccc1
InChIInChI=1S/C27H34N2O6/c1-27(2,3)35-24(31)17-22(16-21-12-8-5-9-13-21)26(33)29-18-25(32)34-19-23(30)28-15-14-20-10-6-4-7-11-20/h4-13,22H,14-19H2,1-3H3,(H,28,30)(H,29,33)/t22-/m1/s1
InChIKeyGCPUQNCBBMEQAF-JOCHJYFZSA-N
XLogP2.60
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R)-3-benzyl-4-oxo-4-[[2-oxo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]ethyl]amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-amino-4-oxo-4-(2-phenylethylamino)butanoate
CID 14514034
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
tert-butyl 6-(4-methoxyphenyl)-3-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]hexanoate;toluene
CID 143862478
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
tert-butyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 106706933
ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid
CID 59607550
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 40692952
[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(2-phenoxyacetyl)amino]acetate
CID 55303919
2-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)acetamide
CID 112604896
methane;2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl 3-benzyl-4-[[6-(2-methoxyethoxy)-2-oxohexyl]amino]-4-oxobutanoate
CID 157466990

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-benzyl-4-oxo-4-[[2-oxo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]ethyl]amino]butanoate?
The IUPAC name of tert-butyl (3R)-3-benzyl-4-oxo-4-[[2-oxo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]ethyl]amino]butanoate (CID 58406255) is tert-butyl (3R)-3-benzyl-4-oxo-4-[[2-oxo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]ethyl]amino]butanoate.
What is the SMILES notation for tert-butyl (3R)-3-benzyl-4-oxo-4-[[2-oxo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]ethyl]amino]butanoate?
The canonical SMILES for tert-butyl (3R)-3-benzyl-4-oxo-4-[[2-oxo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]ethyl]amino]butanoate is CC(C)(C)OC(=O)C[C@@H](Cc1ccccc1)C(=O)NCC(=O)OCC(=O)NCCc1ccccc1.
What is the InChIKey of tert-butyl (3R)-3-benzyl-4-oxo-4-[[2-oxo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]ethyl]amino]butanoate?
The InChIKey is GCPUQNCBBMEQAF-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-27(2,3)35-24(31)17-22(16-21-12-8-5-9-13-21)26(33)29-18-25(32)34-19-23(30)28-15-14-20-10-6-4-7-11-20/h4-13,22H,14-19H2,1-3H3,(H,28,30)(H,29,33)/t22-/m1/s1.
What are the key properties of tert-butyl (3R)-3-benzyl-4-oxo-4-[[2-oxo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]ethyl]amino]butanoate?
tert-butyl (3R)-3-benzyl-4-oxo-4-[[2-oxo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]ethyl]amino]butanoate has a molecular weight of 482.58 g/mol, XLogP of 2.60, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-benzyl-4-oxo-4-[[2-oxo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]ethyl]amino]butanoate is sourced from PubChem (CID 58406255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).