tert-butyl (3S)-3-[[2-[2-(2-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)propoxy]phenyl]sulfonylamino]-4-oxobutanoate

C28H41NO6S — CID 87956759

IUPACtert-butyl (3S)-3-[[2-[2-(2-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)propoxy]phenyl]sulfonylamino]-4-oxobutanoate
SMILESCC1=C(C(C)COc2ccccc2S(=O)(=O)N[C@H](C=O)CC(=O)OC(C)(C)C)C2CCCCC2CC1
InChIInChI=1S/C28H41NO6S/c1-19-14-15-21-10-6-7-11-23(21)27(19)20(2)18-34-24-12-8-9-13-25(24)36(32,33)29-22(17-30)16-26(31)35-28(3,4)5/h8-9,12-13,17,20-23,29H,6-7,10-11,14-16,18H2,1-5H3/t20?,21?,22-,23?/m0/s1
InChIKeyWGYLLFVNYYEBSR-VPMYNCEMSA-N
MW519.70 g/mol
LogP5.20
Rot. Bonds10

About tert-butyl (3S)-3-[[2-[2-(2-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)propoxy]phenyl]sulfonylamino]-4-oxobutanoate

tert-butyl (3S)-3-[[2-[2-(2-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)propoxy]phenyl]sulfonylamino]-4-oxobutanoate (PubChem CID 87956759) has the molecular formula C28H41NO6S and a molecular weight of 519.70 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-[2-(2-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)propoxy]phenyl]sulfonylamino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[2-[2-(2-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)propoxy]phenyl]sulfonylamino]-4-oxobutanoate
PubChem CID87956759
Molecular FormulaC28H41NO6S
Molecular Weight519.70 g/mol
Exact Mass519.27
IUPAC Nametert-butyl (3S)-3-[[2-[2-(2-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)propoxy]phenyl]sulfonylamino]-4-oxobutanoate
SMILESCC1=C(C(C)COc2ccccc2S(=O)(=O)N[C@H](C=O)CC(=O)OC(C)(C)C)C2CCCCC2CC1
InChIInChI=1S/C28H41NO6S/c1-19-14-15-21-10-6-7-11-23(21)27(19)20(2)18-34-24-12-8-9-13-25(24)36(32,33)29-22(17-30)16-26(31)35-28(3,4)5/h8-9,12-13,17,20-23,29H,6-7,10-11,14-16,18H2,1-5H3/t20?,21?,22-,23?/m0/s1
InChIKeyWGYLLFVNYYEBSR-VPMYNCEMSA-N
XLogP5.20
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.70
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-[[2-[2-(2-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)propoxy]phenyl]sulfonylamino]-4-oxobutanoate with MolForge

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Related Compounds

3-[(2-cyclohexyloxyphenyl)sulfonylamino]-4-oxobutanoic acid
CID 18705173
tert-butyl (3S)-3-[[2-(2-naphthalen-1-ylethoxy)-4-pyrrolidin-1-ylphenyl]sulfonylamino]-4-oxobutanoate
CID 86588220
4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid
CID 18705146
(3S)-4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid
CID 15888286
4-oxo-3-[[2-(2-phenylethoxy)phenyl]sulfonylamino]butanoic acid
CID 18705159
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 (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[(2-phenoxyphenyl)sulfonylamino]butanoate
CID 102301370
(3S)-3-[[2-(4-methylphenyl)phenyl]sulfonylamino]-4-oxobutanoic acid
CID 15888284
tert-butyl 2-cyclopentylsulfonylacetate
CID 73425315
3-[[2-(2-isoquinolin-4-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;trihydrofluoride
CID 160734436
tert-butyl (3R)-3-(cyclohexylamino)butanoate
CID 157049067

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-[2-(2-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)propoxy]phenyl]sulfonylamino]-4-oxobutanoate?
The IUPAC name of 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) is tert-butyl (3S)-3-[[2-[2-(2-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)propoxy]phenyl]sulfonylamino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[2-[2-(2-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)propoxy]phenyl]sulfonylamino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-3-[[2-[2-(2-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)propoxy]phenyl]sulfonylamino]-4-oxobutanoate is CC1=C(C(C)COc2ccccc2S(=O)(=O)N[C@H](C=O)CC(=O)OC(C)(C)C)C2CCCCC2CC1.
What is the InChIKey of tert-butyl (3S)-3-[[2-[2-(2-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)propoxy]phenyl]sulfonylamino]-4-oxobutanoate?
The InChIKey is WGYLLFVNYYEBSR-VPMYNCEMSA-N. The full InChI is InChI=1S/C28H41NO6S/c1-19-14-15-21-10-6-7-11-23(21)27(19)20(2)18-34-24-12-8-9-13-25(24)36(32,33)29-22(17-30)16-26(31)35-28(3,4)5/h8-9,12-13,17,20-23,29H,6-7,10-11,14-16,18H2,1-5H3/t20?,21?,22-,23?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[2-[2-(2-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)propoxy]phenyl]sulfonylamino]-4-oxobutanoate?
tert-butyl (3S)-3-[[2-[2-(2-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)propoxy]phenyl]sulfonylamino]-4-oxobutanoate has a molecular weight of 519.70 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[2-[2-(2-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)propoxy]phenyl]sulfonylamino]-4-oxobutanoate is sourced from PubChem (CID 87956759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).