tert-butyl 3-[2-[3-[[(1R,3S)-1-amino-3-(methanesulfonamido)cyclopentyl]methyl]phenyl]phenoxy]propanoate

C26H36N2O5S — CID 177365265

IUPACtert-butyl 3-[2-[3-[[(1R,3S)-1-amino-3-(methanesulfonamido)cyclopentyl]methyl]phenyl]phenoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOc1ccccc1-c1cccc(C[C@]2(N)CC[C@H](NS(C)(=O)=O)C2)c1
InChIInChI=1S/C26H36N2O5S/c1-25(2,3)33-24(29)13-15-32-23-11-6-5-10-22(23)20-9-7-8-19(16-20)17-26(27)14-12-21(18-26)28-34(4,30)31/h5-11,16,21,28H,12-15,17-18,27H2,1-4H3/t21-,26+/m0/s1
InChIKeyQCEPIIRUBHXLLV-HFZDXXHNSA-N
MW488.65 g/mol
LogP3.81
Rot. Bonds9

About tert-butyl 3-[2-[3-[[(1R,3S)-1-amino-3-(methanesulfonamido)cyclopentyl]methyl]phenyl]phenoxy]propanoate

tert-butyl 3-[2-[3-[[(1R,3S)-1-amino-3-(methanesulfonamido)cyclopentyl]methyl]phenyl]phenoxy]propanoate (PubChem CID 177365265) has the molecular formula C26H36N2O5S and a molecular weight of 488.65 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-[[(1R,3S)-1-amino-3-(methanesulfonamido)cyclopentyl]methyl]phenyl]phenoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[3-[[(1R,3S)-1-amino-3-(methanesulfonamido)cyclopentyl]methyl]phenyl]phenoxy]propanoate
PubChem CID177365265
Molecular FormulaC26H36N2O5S
Molecular Weight488.65 g/mol
Exact Mass488.23
IUPAC Nametert-butyl 3-[2-[3-[[(1R,3S)-1-amino-3-(methanesulfonamido)cyclopentyl]methyl]phenyl]phenoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOc1ccccc1-c1cccc(C[C@]2(N)CC[C@H](NS(C)(=O)=O)C2)c1
InChIInChI=1S/C26H36N2O5S/c1-25(2,3)33-24(29)13-15-32-23-11-6-5-10-22(23)20-9-7-8-19(16-20)17-26(27)14-12-21(18-26)28-34(4,30)31/h5-11,16,21,28H,12-15,17-18,27H2,1-4H3/t21-,26+/m0/s1
InChIKeyQCEPIIRUBHXLLV-HFZDXXHNSA-N
XLogP3.81
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[2-[3-[[(1R,3S)-1-amino-3-(methanesulfonamido)cyclopentyl]methyl]phenyl]phenoxy]propanoate with MolForge

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Related Compounds

tert-butyl 2-[[3-[2-(2-aminoethoxy)phenyl]phenyl]methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate
CID 169083849
cis-(1R,3S)-3-(methanesulfonamido)-1-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentane-1-carboxylic acid
CID 171504737
cis-(1R,3S)-N-hydroxy-3-(methanesulfonamido)-N-methyl-1-[(3-pyrimidin-2-ylphenyl)methyl]cyclopentane-1-carboxamide
CID 171504776
cis-(1R,3S)-1-[[3-(5-chloropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide
CID 171504797
(2S,4R)-4-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]oxolane-2-carboxylic acid
CID 177365220
cis-methyl (1R,3S)-1-[(3-chlorophenyl)methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate
CID 171504734
ethyl (1R,3R,4R)-1-[[4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]phenyl]methyl]-3-(methanesulfonamido)-4-methylcyclopentane-1-carboxylate
CID 177365329
N-[(1S,3R)-3-(1,2-oxazolidine-2-carbonyl)-3-[(3-phenylphenyl)methyl]cyclopentyl]methanesulfonamide
CID 171504874
tert-butyl 3-[2-[3-[[(3aS,6aR)-5-[(2-phenylphenoxy)carbonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]ethoxy]propanoate
CID 175161805
(1R,2S,4S)-1-[[4-fluoro-3-(2-phenylmethoxyphenyl)phenyl]methyl]-4-(methanesulfonamido)-2-methylcyclopentane-1-carboxamide
CID 172613449
sodium cis-(1R,3S)-1-[[4-fluoro-3-(3-fluoro-2-phenylmethoxyphenyl)phenyl]methyl]-3-(methanesulfonamido)cyclopentane-1-carboxylate
CID 172613283
tert-butyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 137461347

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[3-[[(1R,3S)-1-amino-3-(methanesulfonamido)cyclopentyl]methyl]phenyl]phenoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[3-[[(1R,3S)-1-amino-3-(methanesulfonamido)cyclopentyl]methyl]phenyl]phenoxy]propanoate (CID 177365265) is tert-butyl 3-[2-[3-[[(1R,3S)-1-amino-3-(methanesulfonamido)cyclopentyl]methyl]phenyl]phenoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[3-[[(1R,3S)-1-amino-3-(methanesulfonamido)cyclopentyl]methyl]phenyl]phenoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[3-[[(1R,3S)-1-amino-3-(methanesulfonamido)cyclopentyl]methyl]phenyl]phenoxy]propanoate is CC(C)(C)OC(=O)CCOc1ccccc1-c1cccc(C[C@]2(N)CC[C@H](NS(C)(=O)=O)C2)c1.
What is the InChIKey of tert-butyl 3-[2-[3-[[(1R,3S)-1-amino-3-(methanesulfonamido)cyclopentyl]methyl]phenyl]phenoxy]propanoate?
The InChIKey is QCEPIIRUBHXLLV-HFZDXXHNSA-N. The full InChI is InChI=1S/C26H36N2O5S/c1-25(2,3)33-24(29)13-15-32-23-11-6-5-10-22(23)20-9-7-8-19(16-20)17-26(27)14-12-21(18-26)28-34(4,30)31/h5-11,16,21,28H,12-15,17-18,27H2,1-4H3/t21-,26+/m0/s1.
What are the key properties of tert-butyl 3-[2-[3-[[(1R,3S)-1-amino-3-(methanesulfonamido)cyclopentyl]methyl]phenyl]phenoxy]propanoate?
tert-butyl 3-[2-[3-[[(1R,3S)-1-amino-3-(methanesulfonamido)cyclopentyl]methyl]phenyl]phenoxy]propanoate has a molecular weight of 488.65 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[3-[[(1R,3S)-1-amino-3-(methanesulfonamido)cyclopentyl]methyl]phenyl]phenoxy]propanoate is sourced from PubChem (CID 177365265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).