2-aminoethylsulfonyl 2-propylpentanoate

C10H21NO4S — CID 91070994

IUPAC2-aminoethylsulfonyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OS(=O)(=O)CCN
InChIInChI=1S/C10H21NO4S/c1-3-5-9(6-4-2)10(12)15-16(13,14)8-7-11/h9H,3-8,11H2,1-2H3
InChIKeyDIHKVPYXDILXIT-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.03
Rot. Bonds8

About 2-aminoethylsulfonyl 2-propylpentanoate

2-aminoethylsulfonyl 2-propylpentanoate (PubChem CID 91070994) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-aminoethylsulfonyl 2-propylpentanoate.

Molecular Properties

Compound Name2-aminoethylsulfonyl 2-propylpentanoate
PubChem CID91070994
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Name2-aminoethylsulfonyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OS(=O)(=O)CCN
InChIInChI=1S/C10H21NO4S/c1-3-5-9(6-4-2)10(12)15-16(13,14)8-7-11/h9H,3-8,11H2,1-2H3
InChIKeyDIHKVPYXDILXIT-UHFFFAOYSA-N
XLogP1.03
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethylsulfonyl 2-propylpentanoate?
The IUPAC name of 2-aminoethylsulfonyl 2-propylpentanoate (CID 91070994) is 2-aminoethylsulfonyl 2-propylpentanoate.
What is the SMILES notation for 2-aminoethylsulfonyl 2-propylpentanoate?
The canonical SMILES for 2-aminoethylsulfonyl 2-propylpentanoate is CCCC(CCC)C(=O)OS(=O)(=O)CCN.
What is the InChIKey of 2-aminoethylsulfonyl 2-propylpentanoate?
The InChIKey is DIHKVPYXDILXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-3-5-9(6-4-2)10(12)15-16(13,14)8-7-11/h9H,3-8,11H2,1-2H3.
What are the key properties of 2-aminoethylsulfonyl 2-propylpentanoate?
2-aminoethylsulfonyl 2-propylpentanoate has a molecular weight of 251.35 g/mol, XLogP of 1.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethylsulfonyl 2-propylpentanoate is sourced from PubChem (CID 91070994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).