tert-butyl 4-[2-[2-(2,3-dihydroxypropylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate

C20H33N3O4S — CID 168595782

IUPACtert-butyl 4-[2-[2-(2,3-dihydroxypropylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCSc2ccccc2NCC(O)CO)CC1
InChIInChI=1S/C20H33N3O4S/c1-20(2,3)27-19(26)23-10-8-22(9-11-23)12-13-28-18-7-5-4-6-17(18)21-14-16(25)15-24/h4-7,16,21,24-25H,8-15H2,1-3H3
InChIKeyFUGAQDGBKYRSOZ-UHFFFAOYSA-N
MW411.57 g/mol
LogP2.10
Rot. Bonds8

About tert-butyl 4-[2-[2-(2,3-dihydroxypropylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[2-(2,3-dihydroxypropylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate (PubChem CID 168595782) has the molecular formula C20H33N3O4S and a molecular weight of 411.57 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-(2,3-dihydroxypropylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-(2,3-dihydroxypropylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate
PubChem CID168595782
Molecular FormulaC20H33N3O4S
Molecular Weight411.57 g/mol
Exact Mass411.22
IUPAC Nametert-butyl 4-[2-[2-(2,3-dihydroxypropylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCSc2ccccc2NCC(O)CO)CC1
InChIInChI=1S/C20H33N3O4S/c1-20(2,3)27-19(26)23-10-8-22(9-11-23)12-13-28-18-7-5-4-6-17(18)21-14-16(25)15-24/h4-7,16,21,24-25H,8-15H2,1-3H3
InChIKeyFUGAQDGBKYRSOZ-UHFFFAOYSA-N
XLogP2.10
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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tert-butyl 4-[2-hydroxy-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl]piperazine-1-carboxylate
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tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-(2,3-dihydroxypropylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-(2,3-dihydroxypropylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate (CID 168595782) is tert-butyl 4-[2-[2-(2,3-dihydroxypropylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-(2,3-dihydroxypropylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-(2,3-dihydroxypropylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCSc2ccccc2NCC(O)CO)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-(2,3-dihydroxypropylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate?
The InChIKey is FUGAQDGBKYRSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4S/c1-20(2,3)27-19(26)23-10-8-22(9-11-23)12-13-28-18-7-5-4-6-17(18)21-14-16(25)15-24/h4-7,16,21,24-25H,8-15H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[2-(2,3-dihydroxypropylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[2-(2,3-dihydroxypropylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate has a molecular weight of 411.57 g/mol, XLogP of 2.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-(2,3-dihydroxypropylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate is sourced from PubChem (CID 168595782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).