tert-butyl N-[2-[[2-methyl-2-(4-propylsulfonylphenyl)propanoyl]amino]ethyl]carbamate

C20H32N2O5S — CID 123543186

IUPACtert-butyl N-[2-[[2-methyl-2-(4-propylsulfonylphenyl)propanoyl]amino]ethyl]carbamate
SMILESCCCS(=O)(=O)c1ccc(C(C)(C)C(=O)NCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H32N2O5S/c1-7-14-28(25,26)16-10-8-15(9-11-16)20(5,6)17(23)21-12-13-22-18(24)27-19(2,3)4/h8-11H,7,12-14H2,1-6H3,(H,21,23)(H,22,24)
InChIKeyKOKWCWPXTABPER-UHFFFAOYSA-N
MW412.55 g/mol
LogP2.79
Rot. Bonds8

About tert-butyl N-[2-[[2-methyl-2-(4-propylsulfonylphenyl)propanoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[2-methyl-2-(4-propylsulfonylphenyl)propanoyl]amino]ethyl]carbamate (PubChem CID 123543186) has the molecular formula C20H32N2O5S and a molecular weight of 412.55 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-methyl-2-(4-propylsulfonylphenyl)propanoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-methyl-2-(4-propylsulfonylphenyl)propanoyl]amino]ethyl]carbamate
PubChem CID123543186
Molecular FormulaC20H32N2O5S
Molecular Weight412.55 g/mol
Exact Mass412.20
IUPAC Nametert-butyl N-[2-[[2-methyl-2-(4-propylsulfonylphenyl)propanoyl]amino]ethyl]carbamate
SMILESCCCS(=O)(=O)c1ccc(C(C)(C)C(=O)NCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H32N2O5S/c1-7-14-28(25,26)16-10-8-15(9-11-16)20(5,6)17(23)21-12-13-22-18(24)27-19(2,3)4/h8-11H,7,12-14H2,1-6H3,(H,21,23)(H,22,24)
InChIKeyKOKWCWPXTABPER-UHFFFAOYSA-N
XLogP2.79
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[2-methyl-2-(4-propylsulfonylphenyl)propanoyl]amino]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765
tert-butyl N-(3-propylsulfonylphenyl)carbamate
CID 70699854
N-(2-acetamidoethyl)-2-(4-methoxyphenyl)-2-methylpropanamide
CID 110437825
N-(2-acetamidoethyl)-2-methyl-2-phenylpropanamide
CID 110678562
N-[2-(4-methoxyphenyl)sulfonylethyl]-2,2-dimethylpropanamide
CID 54774387
tert-butyl N-[7-[(4-bromophenyl)sulfonylamino]heptyl]carbamate
CID 164863853
(2S,3S)-N-[2-(4-tert-butylphenyl)sulfonylethyl]-2-hydroxy-3-methylpentanamide
CID 167764822
tert-butyl N-[2-(propylamino)ethyl]carbamate
CID 14925149
tert-butyl N-[2-[(3-fluorophenyl)sulfonylamino]ethyl]carbamate
CID 164548562
tert-butyl N-[2-(2-amino-5-sulfamoylanilino)ethyl]carbamate
CID 104932877
tert-butyl N-[(1R)-1-(4-ethylsulfonylphenyl)-2-(methoxycarbonylamino)ethyl]carbamate
CID 166058461
tert-butyl N-[2-(2-phenylpropan-2-ylamino)ethyl]carbamate
CID 10891197

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-methyl-2-(4-propylsulfonylphenyl)propanoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-methyl-2-(4-propylsulfonylphenyl)propanoyl]amino]ethyl]carbamate (CID 123543186) is tert-butyl N-[2-[[2-methyl-2-(4-propylsulfonylphenyl)propanoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-methyl-2-(4-propylsulfonylphenyl)propanoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-methyl-2-(4-propylsulfonylphenyl)propanoyl]amino]ethyl]carbamate is CCCS(=O)(=O)c1ccc(C(C)(C)C(=O)NCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[[2-methyl-2-(4-propylsulfonylphenyl)propanoyl]amino]ethyl]carbamate?
The InChIKey is KOKWCWPXTABPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O5S/c1-7-14-28(25,26)16-10-8-15(9-11-16)20(5,6)17(23)21-12-13-22-18(24)27-19(2,3)4/h8-11H,7,12-14H2,1-6H3,(H,21,23)(H,22,24).
What are the key properties of tert-butyl N-[2-[[2-methyl-2-(4-propylsulfonylphenyl)propanoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[2-methyl-2-(4-propylsulfonylphenyl)propanoyl]amino]ethyl]carbamate has a molecular weight of 412.55 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-methyl-2-(4-propylsulfonylphenyl)propanoyl]amino]ethyl]carbamate is sourced from PubChem (CID 123543186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).