tert-butyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C23H34N2O5S — CID 3744506

IUPACtert-butyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCN(C)c1cccc2c(S(=O)(=O)NC(COC(C)(C)C)C(=O)OC(C)(C)C)cccc12
InChIInChI=1S/C23H34N2O5S/c1-22(2,3)29-15-18(21(26)30-23(4,5)6)24-31(27,28)20-14-10-11-16-17(20)12-9-13-19(16)25(7)8/h9-14,18,24H,15H2,1-8H3
InChIKeyNJBVBMBJOYMZLR-UHFFFAOYSA-N
MW450.60 g/mol
LogP3.71
Rot. Bonds7

About tert-butyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

tert-butyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 3744506) has the molecular formula C23H34N2O5S and a molecular weight of 450.60 g/mol. Its IUPAC name is tert-butyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID3744506
Molecular FormulaC23H34N2O5S
Molecular Weight450.60 g/mol
Exact Mass450.22
IUPAC Nametert-butyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCN(C)c1cccc2c(S(=O)(=O)NC(COC(C)(C)C)C(=O)OC(C)(C)C)cccc12
InChIInChI=1S/C23H34N2O5S/c1-22(2,3)29-15-18(21(26)30-23(4,5)6)24-31(27,28)20-14-10-11-16-17(20)12-9-13-19(16)25(7)8/h9-14,18,24H,15H2,1-8H3
InChIKeyNJBVBMBJOYMZLR-UHFFFAOYSA-N
XLogP3.71
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate
CID 25041921
tert-butyl 2-amino-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoate
CID 67601202
diethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate
CID 3860107
methyl (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoate
CID 142152400
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxy-3,3-ditritiopropanoic acid
CID 10759723
methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-fluorophenyl)propanoate
CID 3720343
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoic acid
CID 14029644
methyl (2S)-3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-2-methylpropanoate
CID 100613997
5-(dimethylamino)-N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]naphthalene-1-sulfonamide
CID 54562643
methyl (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoate
CID 90685600
tert-butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3740117
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino](114C)propanoic acid
CID 10829820

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of tert-butyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 3744506) is tert-butyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for tert-butyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for tert-butyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is CN(C)c1cccc2c(S(=O)(=O)NC(COC(C)(C)C)C(=O)OC(C)(C)C)cccc12.
What is the InChIKey of tert-butyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is NJBVBMBJOYMZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O5S/c1-22(2,3)29-15-18(21(26)30-23(4,5)6)24-31(27,28)20-14-10-11-16-17(20)12-9-13-19(16)25(7)8/h9-14,18,24H,15H2,1-8H3.
What are the key properties of tert-butyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
tert-butyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 450.60 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 3744506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).