ethyl 1-[(2S)-2-(naphthalen-2-ylsulfonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-4-carboxylate

C29H32N2O7S — CID 10460272

IUPACethyl 1-[(2S)-2-(naphthalen-2-ylsulfonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@H](CC(=O)OCc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C29H32N2O7S/c1-2-37-29(34)23-14-16-31(17-15-23)28(33)26(19-27(32)38-20-21-8-4-3-5-9-21)30-39(35,36)25-13-12-22-10-6-7-11-24(22)18-25/h3-13,18,23,26,30H,2,14-17,19-20H2,1H3/t26-/m0/s1
InChIKeyCEZVFMJBHAEWHX-SANMLTNESA-N
MW552.65 g/mol
LogP3.42
Rot. Bonds10

About ethyl 1-[(2S)-2-(naphthalen-2-ylsulfonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-4-carboxylate

ethyl 1-[(2S)-2-(naphthalen-2-ylsulfonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-4-carboxylate (PubChem CID 10460272) has the molecular formula C29H32N2O7S and a molecular weight of 552.65 g/mol. Its IUPAC name is ethyl 1-[(2S)-2-(naphthalen-2-ylsulfonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-2-(naphthalen-2-ylsulfonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-4-carboxylate
PubChem CID10460272
Molecular FormulaC29H32N2O7S
Molecular Weight552.65 g/mol
Exact Mass552.19
IUPAC Nameethyl 1-[(2S)-2-(naphthalen-2-ylsulfonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@H](CC(=O)OCc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C29H32N2O7S/c1-2-37-29(34)23-14-16-31(17-15-23)28(33)26(19-27(32)38-20-21-8-4-3-5-9-21)30-39(35,36)25-13-12-22-10-6-7-11-24(22)18-25/h3-13,18,23,26,30H,2,14-17,19-20H2,1H3/t26-/m0/s1
InChIKeyCEZVFMJBHAEWHX-SANMLTNESA-N
XLogP3.42
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.65
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 30142685
ethyl 1-[2-(benzenesulfonamido)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 43888842
ethyl 1-[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate
CID 92698380
ethyl 1-[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate
CID 30143541
ethyl 1-[(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate
CID 30144014
ethyl 1-[(2S)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate
CID 92665468
(3S)-3-(naphthalen-2-ylsulfonylamino)-4-oxo-4-piperidin-1-ylbutanoic acid
CID 54460606
1-[(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxamide
CID 30144017
ethyl 1-[(2R)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylate
CID 124640325
ethyl 4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxylate
CID 155295839
ethyl 1-[(2R)-2-naphthalen-2-yloxybutanoyl]piperidine-4-carboxylate
CID 30392998
1-[(2R)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxamide
CID 30143781

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-2-(naphthalen-2-ylsulfonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2S)-2-(naphthalen-2-ylsulfonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-4-carboxylate (CID 10460272) is ethyl 1-[(2S)-2-(naphthalen-2-ylsulfonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-2-(naphthalen-2-ylsulfonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-2-(naphthalen-2-ylsulfonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@H](CC(=O)OCc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of ethyl 1-[(2S)-2-(naphthalen-2-ylsulfonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-4-carboxylate?
The InChIKey is CEZVFMJBHAEWHX-SANMLTNESA-N. The full InChI is InChI=1S/C29H32N2O7S/c1-2-37-29(34)23-14-16-31(17-15-23)28(33)26(19-27(32)38-20-21-8-4-3-5-9-21)30-39(35,36)25-13-12-22-10-6-7-11-24(22)18-25/h3-13,18,23,26,30H,2,14-17,19-20H2,1H3/t26-/m0/s1.
What are the key properties of ethyl 1-[(2S)-2-(naphthalen-2-ylsulfonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-4-carboxylate?
ethyl 1-[(2S)-2-(naphthalen-2-ylsulfonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-4-carboxylate has a molecular weight of 552.65 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-2-(naphthalen-2-ylsulfonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 10460272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).