4-tert-butylsulfonyl-2-methyl-1-(propylamino)butan-2-ol

C12H27NO3S — CID 106734264

IUPAC4-tert-butylsulfonyl-2-methyl-1-(propylamino)butan-2-ol
SMILESCCCNCC(C)(O)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H27NO3S/c1-6-8-13-10-12(5,14)7-9-17(15,16)11(2,3)4/h13-14H,6-10H2,1-5H3
InChIKeyVWUIHHUDRHURBB-UHFFFAOYSA-N
MW265.42 g/mol
LogP1.34
Rot. Bonds7

About 4-tert-butylsulfonyl-2-methyl-1-(propylamino)butan-2-ol

4-tert-butylsulfonyl-2-methyl-1-(propylamino)butan-2-ol (PubChem CID 106734264) has the molecular formula C12H27NO3S and a molecular weight of 265.42 g/mol. Its IUPAC name is 4-tert-butylsulfonyl-2-methyl-1-(propylamino)butan-2-ol.

Molecular Properties

Compound Name4-tert-butylsulfonyl-2-methyl-1-(propylamino)butan-2-ol
PubChem CID106734264
Molecular FormulaC12H27NO3S
Molecular Weight265.42 g/mol
Exact Mass265.17
IUPAC Name4-tert-butylsulfonyl-2-methyl-1-(propylamino)butan-2-ol
SMILESCCCNCC(C)(O)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H27NO3S/c1-6-8-13-10-12(5,14)7-9-17(15,16)11(2,3)4/h13-14H,6-10H2,1-5H3
InChIKeyVWUIHHUDRHURBB-UHFFFAOYSA-N
XLogP1.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-tert-butylsulfonyl-2-methyl-1-(propylamino)butan-2-ol 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

4-tert-butylsulfonyl-1-(ethylamino)-2-methylbutan-2-ol
CID 106734260
2-methyl-1-(propylamino)hexan-2-ol
CID 66039147
2-methyl-1-(2-propan-2-ylsulfonylethylamino)pentan-2-ol
CID 106293022
4-ethylsulfonyl-2,2-dimethyl-N-propylbutan-1-amine
CID 62724939
3-[(2-hydroxy-2-methylpentyl)amino]-N,N-dimethylpropanamide
CID 106293108
3-(2-tert-butylsulfonylethylamino)-N-propylpropanamide
CID 106723535
6-tert-butylsulfonyl-4,4-dimethyl-N-propylhexan-2-amine
CID 106732369
2-methyl-2-(2-methylsulfonylethyl)-N-propylpentan-1-amine
CID 62723813
2-methyl-1-(3,3,3-trifluoropropylamino)pentan-2-ol
CID 106292541
4-(propylaminomethyl)heptan-4-ol
CID 62774310
3-tert-butylsulfonyl-N-ethylpropan-1-amine
CID 64645773
1-N-(2-tert-butylsulfonylethyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 106723490

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfonyl-2-methyl-1-(propylamino)butan-2-ol?
The IUPAC name of 4-tert-butylsulfonyl-2-methyl-1-(propylamino)butan-2-ol (CID 106734264) is 4-tert-butylsulfonyl-2-methyl-1-(propylamino)butan-2-ol.
What is the SMILES notation for 4-tert-butylsulfonyl-2-methyl-1-(propylamino)butan-2-ol?
The canonical SMILES for 4-tert-butylsulfonyl-2-methyl-1-(propylamino)butan-2-ol is CCCNCC(C)(O)CCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 4-tert-butylsulfonyl-2-methyl-1-(propylamino)butan-2-ol?
The InChIKey is VWUIHHUDRHURBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO3S/c1-6-8-13-10-12(5,14)7-9-17(15,16)11(2,3)4/h13-14H,6-10H2,1-5H3.
What are the key properties of 4-tert-butylsulfonyl-2-methyl-1-(propylamino)butan-2-ol?
4-tert-butylsulfonyl-2-methyl-1-(propylamino)butan-2-ol has a molecular weight of 265.42 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfonyl-2-methyl-1-(propylamino)butan-2-ol is sourced from PubChem (CID 106734264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).