tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate

C28H33N3O6 — CID 10767914

IUPACtert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate
SMILESCC(C)(C)OC(=O)COC1CCN(C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C28H33N3O6/c1-28(2,3)37-25(33)18-36-23-12-14-31(15-13-23)27(35)24(16-19-6-10-22(32)11-7-19)30-26(34)21-8-4-20(17-29)5-9-21/h4-11,23-24,32H,12-16,18H2,1-3H3,(H,30,34)/t24-/m0/s1
InChIKeyUTQOFVYJJXFDNF-DEOSSOPVSA-N
MW507.59 g/mol
LogP2.95
Rot. Bonds8

About tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate

tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate (PubChem CID 10767914) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate
PubChem CID10767914
Molecular FormulaC28H33N3O6
Molecular Weight507.59 g/mol
Exact Mass507.24
IUPAC Nametert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate
SMILESCC(C)(C)OC(=O)COC1CCN(C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C28H33N3O6/c1-28(2,3)37-25(33)18-36-23-12-14-31(15-13-23)27(35)24(16-19-6-10-22(32)11-7-19)30-26(34)21-8-4-20(17-29)5-9-21/h4-11,23-24,32H,12-16,18H2,1-3H3,(H,30,34)/t24-/m0/s1
InChIKeyUTQOFVYJJXFDNF-DEOSSOPVSA-N
XLogP2.95
TPSA128.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate with MolForge

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Related Compounds

tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]butanoyl]piperidin-4-yl]oxyacetate
CID 54563874
tert-butyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate
CID 10530090
tert-butyl 2-[1-[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]oxyacetate
CID 54546036
tert-butyl 2-[[(2S)-3-(4-hydroxyphenyl)-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 139686549
methyl (2S)-2-[(4-cyanobenzoyl)amino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate
CID 57214197
2-[1-[(2S)-3-(4-hydroxyphenyl)-2-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid
CID 70048029
4-[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1,3-dioxopropan-2-yl]oxypiperidine-1-carboxylic acid
CID 67568666
ethyl 2-[1-[(4-cyanobenzoyl)carbamoyl]piperidin-4-yl]oxyacetate
CID 23369999
4-[(2S)-2-(methylamino)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzonitrile
CID 18642332
tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 139986804
ethyl 2-[1-[4-(4-cyanophenyl)-3-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate
CID 57277206
tert-butyl N-[3-[[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-3-oxo-1-(4-phenylphenyl)propyl]carbamate
CID 23002655

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate (CID 10767914) is tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate is CC(C)(C)OC(=O)COC1CCN(C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate?
The InChIKey is UTQOFVYJJXFDNF-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H33N3O6/c1-28(2,3)37-25(33)18-36-23-12-14-31(15-13-23)27(35)24(16-19-6-10-22(32)11-7-19)30-26(34)21-8-4-20(17-29)5-9-21/h4-11,23-24,32H,12-16,18H2,1-3H3,(H,30,34)/t24-/m0/s1.
What are the key properties of tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate?
tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate has a molecular weight of 507.59 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate is sourced from PubChem (CID 10767914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).