tert-butyl (3S)-3-[[2-(2-naphthalen-1-ylethoxy)-4-pyrrolidin-1-ylphenyl]sulfonylamino]-4-oxobutanoate

C30H36N2O6S — CID 86588220

IUPACtert-butyl (3S)-3-[[2-(2-naphthalen-1-ylethoxy)-4-pyrrolidin-1-ylphenyl]sulfonylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C[C@@H](C=O)NS(=O)(=O)c1ccc(N2CCCC2)cc1OCCc1cccc2ccccc12
InChIInChI=1S/C30H36N2O6S/c1-30(2,3)38-29(34)19-24(21-33)31-39(35,36)28-14-13-25(32-16-6-7-17-32)20-27(28)37-18-15-23-11-8-10-22-9-4-5-12-26(22)23/h4-5,8-14,20-21,24,31H,6-7,15-19H2,1-3H3/t24-/m0/s1
InChIKeyNMXXIOBRQMGRKZ-DEOSSOPVSA-N
MW552.69 g/mol
LogP4.64
Rot. Bonds11

About tert-butyl (3S)-3-[[2-(2-naphthalen-1-ylethoxy)-4-pyrrolidin-1-ylphenyl]sulfonylamino]-4-oxobutanoate

tert-butyl (3S)-3-[[2-(2-naphthalen-1-ylethoxy)-4-pyrrolidin-1-ylphenyl]sulfonylamino]-4-oxobutanoate (PubChem CID 86588220) has the molecular formula C30H36N2O6S and a molecular weight of 552.69 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-(2-naphthalen-1-ylethoxy)-4-pyrrolidin-1-ylphenyl]sulfonylamino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[2-(2-naphthalen-1-ylethoxy)-4-pyrrolidin-1-ylphenyl]sulfonylamino]-4-oxobutanoate
PubChem CID86588220
Molecular FormulaC30H36N2O6S
Molecular Weight552.69 g/mol
Exact Mass552.23
IUPAC Nametert-butyl (3S)-3-[[2-(2-naphthalen-1-ylethoxy)-4-pyrrolidin-1-ylphenyl]sulfonylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C[C@@H](C=O)NS(=O)(=O)c1ccc(N2CCCC2)cc1OCCc1cccc2ccccc12
InChIInChI=1S/C30H36N2O6S/c1-30(2,3)38-29(34)19-24(21-33)31-39(35,36)28-14-13-25(32-16-6-7-17-32)20-27(28)37-18-15-23-11-8-10-22-9-4-5-12-26(22)23/h4-5,8-14,20-21,24,31H,6-7,15-19H2,1-3H3/t24-/m0/s1
InChIKeyNMXXIOBRQMGRKZ-DEOSSOPVSA-N
XLogP4.64
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.69
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-[[2-(2-naphthalen-1-ylethoxy)-4-pyrrolidin-1-ylphenyl]sulfonylamino]-4-oxobutanoate with MolForge

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Related Compounds

tert-butyl (3S)-3-[[6-methoxy-2-(2-quinolin-4-ylethoxy)-3-pyridinyl]sulfonylamino]-4-oxobutanoate
CID 87969955
tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[[2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]butanoate
CID 86588234
tert-butyl 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate
CID 86588227
3-[[2-(2-isoquinolin-4-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;trihydrofluoride
CID 160734436
3-[[4-carbamoyl-2-(1-naphthalen-1-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid
CID 22504147
3-[[4-(methylcarbamoylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 87952733
(3S)-3-[[4-[[2-(dimethylamino)acetyl]amino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid
CID 87952745
4-oxo-3-[[2-(2-phenylethoxy)phenyl]sulfonylamino]butanoic acid
CID 18705159
tert-butyl (2S)-2-[[4-(dimethylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate
CID 86588208
tert-butyl (3S)-3-[[2-[2-(2-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)propoxy]phenyl]sulfonylamino]-4-oxobutanoate
CID 87956759
3-[[4-amino-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-(methylamino)-4-oxobutanoic acid
CID 22504245
3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoic acid
CID 22503995

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-(2-naphthalen-1-ylethoxy)-4-pyrrolidin-1-ylphenyl]sulfonylamino]-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-3-[[2-(2-naphthalen-1-ylethoxy)-4-pyrrolidin-1-ylphenyl]sulfonylamino]-4-oxobutanoate (CID 86588220) is tert-butyl (3S)-3-[[2-(2-naphthalen-1-ylethoxy)-4-pyrrolidin-1-ylphenyl]sulfonylamino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[2-(2-naphthalen-1-ylethoxy)-4-pyrrolidin-1-ylphenyl]sulfonylamino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-3-[[2-(2-naphthalen-1-ylethoxy)-4-pyrrolidin-1-ylphenyl]sulfonylamino]-4-oxobutanoate is CC(C)(C)OC(=O)C[C@@H](C=O)NS(=O)(=O)c1ccc(N2CCCC2)cc1OCCc1cccc2ccccc12.
What is the InChIKey of tert-butyl (3S)-3-[[2-(2-naphthalen-1-ylethoxy)-4-pyrrolidin-1-ylphenyl]sulfonylamino]-4-oxobutanoate?
The InChIKey is NMXXIOBRQMGRKZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H36N2O6S/c1-30(2,3)38-29(34)19-24(21-33)31-39(35,36)28-14-13-25(32-16-6-7-17-32)20-27(28)37-18-15-23-11-8-10-22-9-4-5-12-26(22)23/h4-5,8-14,20-21,24,31H,6-7,15-19H2,1-3H3/t24-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[2-(2-naphthalen-1-ylethoxy)-4-pyrrolidin-1-ylphenyl]sulfonylamino]-4-oxobutanoate?
tert-butyl (3S)-3-[[2-(2-naphthalen-1-ylethoxy)-4-pyrrolidin-1-ylphenyl]sulfonylamino]-4-oxobutanoate has a molecular weight of 552.69 g/mol, XLogP of 4.64, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[2-(2-naphthalen-1-ylethoxy)-4-pyrrolidin-1-ylphenyl]sulfonylamino]-4-oxobutanoate is sourced from PubChem (CID 86588220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).