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

C9H19NO4S — CID 106487495

IUPAC2-(aminomethyl)-2-ethyl-4-ethylsulfonylbutanoic acid
SMILESCCC(CN)(CCS(=O)(=O)CC)C(=O)O
InChIInChI=1S/C9H19NO4S/c1-3-9(7-10,8(11)12)5-6-15(13,14)4-2/h3-7,10H2,1-2H3,(H,11,12)
InChIKeyRRQMLMSSAANCMO-UHFFFAOYSA-N
MW237.32 g/mol
LogP0.25
Rot. Bonds7

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

2-(aminomethyl)-2-ethyl-4-ethylsulfonylbutanoic acid (PubChem CID 106487495) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-(aminomethyl)-2-ethyl-4-ethylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-ethyl-4-ethylsulfonylbutanoic acid
PubChem CID106487495
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Name2-(aminomethyl)-2-ethyl-4-ethylsulfonylbutanoic acid
SMILESCCC(CN)(CCS(=O)(=O)CC)C(=O)O
InChIInChI=1S/C9H19NO4S/c1-3-9(7-10,8(11)12)5-6-15(13,14)4-2/h3-7,10H2,1-2H3,(H,11,12)
InChIKeyRRQMLMSSAANCMO-UHFFFAOYSA-N
XLogP0.25
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-2-ethyl-4-propylsulfonylbutanoic acid
CID 106737054
2-(aminomethyl)-2-(2-ethylsulfonylethyl)-4-methylpentanoic acid
CID 106489134
4-(aminomethyl)-4-ethyl-1-ethylsulfonylhexan-3-one
CID 106736821
2-(aminomethyl)-2-ethyl-4-methoxybutanoic acid
CID 106487407
2-(aminomethyl)-2-ethyl-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 106487383
azane;2,2-diethylbutanoic acid
CID 173369262
2-(aminomethyl)-2-octyldecanoic acid
CID 54024199
acetic acid;2,2-diethylbutanoic acid
CID 162011618
2-[[(2-aminoacetyl)amino]methyl]-2-ethylbutanoic acid
CID 115430301
2-(aminomethyl)-2-(cyclohexylmethyl)butanoic acid
CID 106487425
acetonitrile;azane;2,2-diethylbutanoic acid
CID 175092493
5-ethylsulfonyl-3,3-dimethylpentanoic acid
CID 106735284

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-ethyl-4-ethylsulfonylbutanoic acid?
The IUPAC name of 2-(aminomethyl)-2-ethyl-4-ethylsulfonylbutanoic acid (CID 106487495) is 2-(aminomethyl)-2-ethyl-4-ethylsulfonylbutanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-ethyl-4-ethylsulfonylbutanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-ethyl-4-ethylsulfonylbutanoic acid is CCC(CN)(CCS(=O)(=O)CC)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-2-ethyl-4-ethylsulfonylbutanoic acid?
The InChIKey is RRQMLMSSAANCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c1-3-9(7-10,8(11)12)5-6-15(13,14)4-2/h3-7,10H2,1-2H3,(H,11,12).
What are the key properties of 2-(aminomethyl)-2-ethyl-4-ethylsulfonylbutanoic acid?
2-(aminomethyl)-2-ethyl-4-ethylsulfonylbutanoic acid has a molecular weight of 237.32 g/mol, XLogP of 0.25, 7 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-ethylsulfonylbutanoic acid is sourced from PubChem (CID 106487495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).