1-amino-5-tert-butylsulfonylpentan-3-one

C9H19NO3S — CID 106736143

IUPAC1-amino-5-tert-butylsulfonylpentan-3-one
SMILESCC(C)(C)S(=O)(=O)CCC(=O)CCN
InChIInChI=1S/C9H19NO3S/c1-9(2,3)14(12,13)7-5-8(11)4-6-10/h4-7,10H2,1-3H3
InChIKeyAUXNMJZMRHJQEL-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.51
Rot. Bonds5

About 1-amino-5-tert-butylsulfonylpentan-3-one

1-amino-5-tert-butylsulfonylpentan-3-one (PubChem CID 106736143) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 1-amino-5-tert-butylsulfonylpentan-3-one.

Molecular Properties

Compound Name1-amino-5-tert-butylsulfonylpentan-3-one
PubChem CID106736143
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name1-amino-5-tert-butylsulfonylpentan-3-one
SMILESCC(C)(C)S(=O)(=O)CCC(=O)CCN
InChIInChI=1S/C9H19NO3S/c1-9(2,3)14(12,13)7-5-8(11)4-6-10/h4-7,10H2,1-3H3
InChIKeyAUXNMJZMRHJQEL-UHFFFAOYSA-N
XLogP0.51
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-amino-5-tert-butylsulfonylpentan-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-amino-5-tert-butylsulfonylpentan-3-one?
The IUPAC name of 1-amino-5-tert-butylsulfonylpentan-3-one (CID 106736143) is 1-amino-5-tert-butylsulfonylpentan-3-one.
What is the SMILES notation for 1-amino-5-tert-butylsulfonylpentan-3-one?
The canonical SMILES for 1-amino-5-tert-butylsulfonylpentan-3-one is CC(C)(C)S(=O)(=O)CCC(=O)CCN.
What is the InChIKey of 1-amino-5-tert-butylsulfonylpentan-3-one?
The InChIKey is AUXNMJZMRHJQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-9(2,3)14(12,13)7-5-8(11)4-6-10/h4-7,10H2,1-3H3.
What are the key properties of 1-amino-5-tert-butylsulfonylpentan-3-one?
1-amino-5-tert-butylsulfonylpentan-3-one has a molecular weight of 221.32 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-tert-butylsulfonylpentan-3-one is sourced from PubChem (CID 106736143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).