tert-butyl 2-[2-(dimethylamino)ethyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]acetate

C24H39N3O5S — CID 51132196

IUPACtert-butyl 2-[2-(dimethylamino)ethyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]acetate
SMILESCN(C)CCN(CC(=O)OC(C)(C)C)C(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C24H39N3O5S/c1-24(2,3)32-23(29)19-26(18-17-25(4)5)22(28)14-11-20-9-12-21(13-10-20)33(30,31)27-15-7-6-8-16-27/h9-10,12-13H,6-8,11,14-19H2,1-5H3
InChIKeyQHTSVFZNOOIRFP-UHFFFAOYSA-N
MW481.66 g/mol
LogP2.53
Rot. Bonds10

About tert-butyl 2-[2-(dimethylamino)ethyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]acetate

tert-butyl 2-[2-(dimethylamino)ethyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]acetate (PubChem CID 51132196) has the molecular formula C24H39N3O5S and a molecular weight of 481.66 g/mol. Its IUPAC name is tert-butyl 2-[2-(dimethylamino)ethyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(dimethylamino)ethyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]acetate
PubChem CID51132196
Molecular FormulaC24H39N3O5S
Molecular Weight481.66 g/mol
Exact Mass481.26
IUPAC Nametert-butyl 2-[2-(dimethylamino)ethyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]acetate
SMILESCN(C)CCN(CC(=O)OC(C)(C)C)C(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C24H39N3O5S/c1-24(2,3)32-23(29)19-26(18-17-25(4)5)22(28)14-11-20-9-12-21(13-10-20)33(30,31)27-15-7-6-8-16-27/h9-10,12-13H,6-8,11,14-19H2,1-5H3
InChIKeyQHTSVFZNOOIRFP-UHFFFAOYSA-N
XLogP2.53
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.66
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-N-(2-hydroxyethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 78855409
tert-butyl 2-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetate
CID 52525411
3-[ethyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid
CID 119190952
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 55401896
tert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methyl-methylamino]acetate
CID 11200881
sodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 23692705
N-methyl-N-piperidin-4-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 119442142
N-ethyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-N-(thiophen-2-ylmethyl)propanamide
CID 55429790
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 18277877
(2S)-2-methyl-3-[methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid
CID 97234343
1-[4-[3-(4-piperidin-1-ylsulfonylphenyl)propyl]phenyl]sulfonylpiperidine
CID 124779418
N-methyl-3-(4-piperidin-1-ylsulfonylphenyl)-N-pyrrolidin-3-ylpropanamide
CID 119551317

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(dimethylamino)ethyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[2-(dimethylamino)ethyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]acetate (CID 51132196) is tert-butyl 2-[2-(dimethylamino)ethyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[2-(dimethylamino)ethyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[2-(dimethylamino)ethyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]acetate is CN(C)CCN(CC(=O)OC(C)(C)C)C(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of tert-butyl 2-[2-(dimethylamino)ethyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]acetate?
The InChIKey is QHTSVFZNOOIRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O5S/c1-24(2,3)32-23(29)19-26(18-17-25(4)5)22(28)14-11-20-9-12-21(13-10-20)33(30,31)27-15-7-6-8-16-27/h9-10,12-13H,6-8,11,14-19H2,1-5H3.
What are the key properties of tert-butyl 2-[2-(dimethylamino)ethyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]acetate?
tert-butyl 2-[2-(dimethylamino)ethyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]acetate has a molecular weight of 481.66 g/mol, XLogP of 2.53, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(dimethylamino)ethyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]acetate is sourced from PubChem (CID 51132196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).