3-[methyl(2-methylsulfonylethyl)amino]pentanoic acid

C9H19NO4S — CID 79858971

IUPAC3-[methyl(2-methylsulfonylethyl)amino]pentanoic acid
SMILESCCC(CC(=O)O)N(C)CCS(C)(=O)=O
InChIInChI=1S/C9H19NO4S/c1-4-8(7-9(11)12)10(2)5-6-15(3,13)14/h8H,4-7H2,1-3H3,(H,11,12)
InChIKeyAGBZYPNJFIYHFL-UHFFFAOYSA-N
MW237.32 g/mol
LogP0.22
Rot. Bonds7

About 3-[methyl(2-methylsulfonylethyl)amino]pentanoic acid

3-[methyl(2-methylsulfonylethyl)amino]pentanoic acid (PubChem CID 79858971) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-[methyl(2-methylsulfonylethyl)amino]pentanoic acid.

Molecular Properties

Compound Name3-[methyl(2-methylsulfonylethyl)amino]pentanoic acid
PubChem CID79858971
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Name3-[methyl(2-methylsulfonylethyl)amino]pentanoic acid
SMILESCCC(CC(=O)O)N(C)CCS(C)(=O)=O
InChIInChI=1S/C9H19NO4S/c1-4-8(7-9(11)12)10(2)5-6-15(3,13)14/h8H,4-7H2,1-3H3,(H,11,12)
InChIKeyAGBZYPNJFIYHFL-UHFFFAOYSA-N
XLogP0.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-hydroxyethyl(methyl)amino]pentanoic acid
CID 112708683
3-[ethyl(methyl)amino]pentanoic acid
CID 63067557
3-[methyl(3-methylbutyl)amino]pentanoic acid
CID 63074034
2-[methyl(2-methylsulfonylethyl)amino]butanamide
CID 78924974
3-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropanoic acid
CID 79859062
methyl 3-[methyl(2-methylsulfonylethyl)amino]butanoate
CID 79850833
3-[methyl(pentan-3-yl)amino]propanoic acid
CID 43571317
3-[cyclopropylmethyl(methyl)amino]pentanoic acid
CID 63067785
2-[methyl(2-methylsulfonylethyl)amino]acetic acid
CID 60915939
2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]butanoic acid
CID 79864248
3-N-ethyl-2-N-methyl-2-N-(2-methylsulfonylethyl)pentane-2,3-diamine
CID 79849894
2-[hexan-3-yl(methyl)amino]ethanesulfonic acid
CID 142409189

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2-methylsulfonylethyl)amino]pentanoic acid?
The IUPAC name of 3-[methyl(2-methylsulfonylethyl)amino]pentanoic acid (CID 79858971) is 3-[methyl(2-methylsulfonylethyl)amino]pentanoic acid.
What is the SMILES notation for 3-[methyl(2-methylsulfonylethyl)amino]pentanoic acid?
The canonical SMILES for 3-[methyl(2-methylsulfonylethyl)amino]pentanoic acid is CCC(CC(=O)O)N(C)CCS(C)(=O)=O.
What is the InChIKey of 3-[methyl(2-methylsulfonylethyl)amino]pentanoic acid?
The InChIKey is AGBZYPNJFIYHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c1-4-8(7-9(11)12)10(2)5-6-15(3,13)14/h8H,4-7H2,1-3H3,(H,11,12).
What are the key properties of 3-[methyl(2-methylsulfonylethyl)amino]pentanoic acid?
3-[methyl(2-methylsulfonylethyl)amino]pentanoic acid has a molecular weight of 237.32 g/mol, XLogP of 0.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-methylsulfonylethyl)amino]pentanoic acid is sourced from PubChem (CID 79858971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).