2-amino-2-ethyl-7-methylsulfonylheptanoic acid

C10H21NO4S — CID 87884787

IUPAC2-amino-2-ethyl-7-methylsulfonylheptanoic acid
SMILESCCC(N)(CCCCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H21NO4S/c1-3-10(11,9(12)13)7-5-4-6-8-16(2,14)15/h3-8,11H2,1-2H3,(H,12,13)
InChIKeyORICTXKNLPQARS-UHFFFAOYSA-N
MW251.35 g/mol
LogP0.78
Rot. Bonds8

About 2-amino-2-ethyl-7-methylsulfonylheptanoic acid

2-amino-2-ethyl-7-methylsulfonylheptanoic acid (PubChem CID 87884787) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-amino-2-ethyl-7-methylsulfonylheptanoic acid.

Molecular Properties

Compound Name2-amino-2-ethyl-7-methylsulfonylheptanoic acid
PubChem CID87884787
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Name2-amino-2-ethyl-7-methylsulfonylheptanoic acid
SMILESCCC(N)(CCCCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H21NO4S/c1-3-10(11,9(12)13)7-5-4-6-8-16(2,14)15/h3-8,11H2,1-2H3,(H,12,13)
InChIKeyORICTXKNLPQARS-UHFFFAOYSA-N
XLogP0.78
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 ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-ethyl-7-methylsulfonylheptanoic acid?
The IUPAC name of 2-amino-2-ethyl-7-methylsulfonylheptanoic acid (CID 87884787) is 2-amino-2-ethyl-7-methylsulfonylheptanoic acid.
What is the SMILES notation for 2-amino-2-ethyl-7-methylsulfonylheptanoic acid?
The canonical SMILES for 2-amino-2-ethyl-7-methylsulfonylheptanoic acid is CCC(N)(CCCCCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-amino-2-ethyl-7-methylsulfonylheptanoic acid?
The InChIKey is ORICTXKNLPQARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-3-10(11,9(12)13)7-5-4-6-8-16(2,14)15/h3-8,11H2,1-2H3,(H,12,13).
What are the key properties of 2-amino-2-ethyl-7-methylsulfonylheptanoic acid?
2-amino-2-ethyl-7-methylsulfonylheptanoic acid has a molecular weight of 251.35 g/mol, XLogP of 0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-ethyl-7-methylsulfonylheptanoic acid is sourced from PubChem (CID 87884787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).