2-(aminomethyl)-2-ethyl-4-propylsulfonylbutanoic acid

C10H21NO4S — CID 106737054

IUPAC2-(aminomethyl)-2-ethyl-4-propylsulfonylbutanoic acid
SMILESCCCS(=O)(=O)CCC(CC)(CN)C(=O)O
InChIInChI=1S/C10H21NO4S/c1-3-6-16(14,15)7-5-10(4-2,8-11)9(12)13/h3-8,11H2,1-2H3,(H,12,13)
InChIKeyCQELXOBORVUHEE-UHFFFAOYSA-N
MW251.35 g/mol
LogP0.64
Rot. Bonds8

About 2-(aminomethyl)-2-ethyl-4-propylsulfonylbutanoic acid

2-(aminomethyl)-2-ethyl-4-propylsulfonylbutanoic acid (PubChem CID 106737054) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-(aminomethyl)-2-ethyl-4-propylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-ethyl-4-propylsulfonylbutanoic acid
PubChem CID106737054
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Name2-(aminomethyl)-2-ethyl-4-propylsulfonylbutanoic acid
SMILESCCCS(=O)(=O)CCC(CC)(CN)C(=O)O
InChIInChI=1S/C10H21NO4S/c1-3-6-16(14,15)7-5-10(4-2,8-11)9(12)13/h3-8,11H2,1-2H3,(H,12,13)
InChIKeyCQELXOBORVUHEE-UHFFFAOYSA-N
XLogP0.64
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-2-ethyl-4-ethylsulfonylbutanoic acid
CID 106487495
2-(aminomethyl)-2-(2-ethylsulfonylethyl)-4-methylpentanoic acid
CID 106489134
2-(aminomethyl)-2-ethyl-4-methoxybutanoic acid
CID 106487407
4-(aminomethyl)-4-ethyl-1-ethylsulfonylhexan-3-one
CID 106736821
3-(aminomethyl)-3-methyl-5-propylsulfonylpentan-2-ol
CID 106734029
4-(aminomethyl)-4-methyl-1-propylsulfonylhexan-3-one
CID 106736910
2-(aminomethyl)-2-octyldecanoic acid
CID 54024199
2-methyl-2-(methylcarbamoyl)-4-propylsulfonylbutanoic acid
CID 106736029
1-propylsulfonylpropane
CID 11709
2-methyl-2-(2-propylsulfonylethylsulfonyl)propanoic acid
CID 106725039
2,2-dimethyl-5-propylsulfonylpentan-1-amine
CID 65263142
2-(aminomethyl)-2-ethyl-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 106487383

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-ethyl-4-propylsulfonylbutanoic acid?
The IUPAC name of 2-(aminomethyl)-2-ethyl-4-propylsulfonylbutanoic acid (CID 106737054) is 2-(aminomethyl)-2-ethyl-4-propylsulfonylbutanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-ethyl-4-propylsulfonylbutanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-ethyl-4-propylsulfonylbutanoic acid is CCCS(=O)(=O)CCC(CC)(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-2-ethyl-4-propylsulfonylbutanoic acid?
The InChIKey is CQELXOBORVUHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-3-6-16(14,15)7-5-10(4-2,8-11)9(12)13/h3-8,11H2,1-2H3,(H,12,13).
What are the key properties of 2-(aminomethyl)-2-ethyl-4-propylsulfonylbutanoic acid?
2-(aminomethyl)-2-ethyl-4-propylsulfonylbutanoic acid has a molecular weight of 251.35 g/mol, XLogP of 0.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-ethyl-4-propylsulfonylbutanoic acid is sourced from PubChem (CID 106737054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).