tert-butyl N-[(5S)-5-[benzenesulfonyl(2-methylpropyl)amino]-6-hydroxyhexyl]carbamate

C21H36N2O5S — CID 91351823

IUPACtert-butyl N-[(5S)-5-[benzenesulfonyl(2-methylpropyl)amino]-6-hydroxyhexyl]carbamate
SMILESCC(C)CN([C@H](CO)CCCCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H36N2O5S/c1-17(2)15-23(29(26,27)19-12-7-6-8-13-19)18(16-24)11-9-10-14-22-20(25)28-21(3,4)5/h6-8,12-13,17-18,24H,9-11,14-16H2,1-5H3,(H,22,25)/t18-/m0/s1
InChIKeySLJIPYATAVOKMA-SFHVURJKSA-N
MW428.60 g/mol
LogP3.39
Rot. Bonds11

About tert-butyl N-[(5S)-5-[benzenesulfonyl(2-methylpropyl)amino]-6-hydroxyhexyl]carbamate

tert-butyl N-[(5S)-5-[benzenesulfonyl(2-methylpropyl)amino]-6-hydroxyhexyl]carbamate (PubChem CID 91351823) has the molecular formula C21H36N2O5S and a molecular weight of 428.60 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-[benzenesulfonyl(2-methylpropyl)amino]-6-hydroxyhexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-[benzenesulfonyl(2-methylpropyl)amino]-6-hydroxyhexyl]carbamate
PubChem CID91351823
Molecular FormulaC21H36N2O5S
Molecular Weight428.60 g/mol
Exact Mass428.23
IUPAC Nametert-butyl N-[(5S)-5-[benzenesulfonyl(2-methylpropyl)amino]-6-hydroxyhexyl]carbamate
SMILESCC(C)CN([C@H](CO)CCCCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H36N2O5S/c1-17(2)15-23(29(26,27)19-12-7-6-8-13-19)18(16-24)11-9-10-14-22-20(25)28-21(3,4)5/h6-8,12-13,17-18,24H,9-11,14-16H2,1-5H3,(H,22,25)/t18-/m0/s1
InChIKeySLJIPYATAVOKMA-SFHVURJKSA-N
XLogP3.39
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.39
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-[(5S)-5-[benzenesulfonyl(2-methylpropyl)amino]-6-hydroxyhexyl]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-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 15958360
benzyl-[(2S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamic acid
CID 67188552
(2S)-2-amino-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide
CID 513994
N-[(5S)-6-hydroxy-5-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]hexyl]-2-phenylsulfanylacetamide
CID 142084710
[2-[[4-(butoxycarbonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 2-(dimethylamino)acetate
CID 69302252
1-[(4-aminophenyl)methyl]-1-benzyl-3-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]urea
CID 513775
(2S)-N-[(5S)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(1-methoxyethenylamino)-3,3-diphenylpropanamide
CID 89047368
(2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(dimethylcarbamoylamino)-3,3-diphenylpropanamide
CID 514014
N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(dimethylcarbamoylamino)-3,3-diphenylpropanamide
CID 18009054
methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamate
CID 67531756
pyridin-2-ylmethyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 514015
[1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid
CID 18009071

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-[benzenesulfonyl(2-methylpropyl)amino]-6-hydroxyhexyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-5-[benzenesulfonyl(2-methylpropyl)amino]-6-hydroxyhexyl]carbamate (CID 91351823) is tert-butyl N-[(5S)-5-[benzenesulfonyl(2-methylpropyl)amino]-6-hydroxyhexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5-[benzenesulfonyl(2-methylpropyl)amino]-6-hydroxyhexyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-5-[benzenesulfonyl(2-methylpropyl)amino]-6-hydroxyhexyl]carbamate is CC(C)CN([C@H](CO)CCCCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(5S)-5-[benzenesulfonyl(2-methylpropyl)amino]-6-hydroxyhexyl]carbamate?
The InChIKey is SLJIPYATAVOKMA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H36N2O5S/c1-17(2)15-23(29(26,27)19-12-7-6-8-13-19)18(16-24)11-9-10-14-22-20(25)28-21(3,4)5/h6-8,12-13,17-18,24H,9-11,14-16H2,1-5H3,(H,22,25)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-5-[benzenesulfonyl(2-methylpropyl)amino]-6-hydroxyhexyl]carbamate?
tert-butyl N-[(5S)-5-[benzenesulfonyl(2-methylpropyl)amino]-6-hydroxyhexyl]carbamate has a molecular weight of 428.60 g/mol, XLogP of 3.39, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-[benzenesulfonyl(2-methylpropyl)amino]-6-hydroxyhexyl]carbamate is sourced from PubChem (CID 91351823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).