1-(2-methylpropylamino)-1-oxo-3-propan-2-ylsulfanylpropane-2-sulfonic acid

C10H21NO4S2 — CID 140889389

IUPAC1-(2-methylpropylamino)-1-oxo-3-propan-2-ylsulfanylpropane-2-sulfonic acid
SMILESCC(C)CNC(=O)C(CSC(C)C)S(=O)(=O)O
InChIInChI=1S/C10H21NO4S2/c1-7(2)5-11-10(12)9(17(13,14)15)6-16-8(3)4/h7-9H,5-6H2,1-4H3,(H,11,12)(H,13,14,15)
InChIKeySGDDHTUSEWIKTP-UHFFFAOYSA-N
MW283.42 g/mol
LogP1.16
Rot. Bonds7

About 1-(2-methylpropylamino)-1-oxo-3-propan-2-ylsulfanylpropane-2-sulfonic acid

1-(2-methylpropylamino)-1-oxo-3-propan-2-ylsulfanylpropane-2-sulfonic acid (PubChem CID 140889389) has the molecular formula C10H21NO4S2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 1-(2-methylpropylamino)-1-oxo-3-propan-2-ylsulfanylpropane-2-sulfonic acid.

Molecular Properties

Compound Name1-(2-methylpropylamino)-1-oxo-3-propan-2-ylsulfanylpropane-2-sulfonic acid
PubChem CID140889389
Molecular FormulaC10H21NO4S2
Molecular Weight283.42 g/mol
Exact Mass283.09
IUPAC Name1-(2-methylpropylamino)-1-oxo-3-propan-2-ylsulfanylpropane-2-sulfonic acid
SMILESCC(C)CNC(=O)C(CSC(C)C)S(=O)(=O)O
InChIInChI=1S/C10H21NO4S2/c1-7(2)5-11-10(12)9(17(13,14)15)6-16-8(3)4/h7-9H,5-6H2,1-4H3,(H,11,12)(H,13,14,15)
InChIKeySGDDHTUSEWIKTP-UHFFFAOYSA-N
XLogP1.16
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropylamino)-1-oxo-3-propan-2-ylsulfanylpropane-2-sulfonic acid?
The IUPAC name of 1-(2-methylpropylamino)-1-oxo-3-propan-2-ylsulfanylpropane-2-sulfonic acid (CID 140889389) is 1-(2-methylpropylamino)-1-oxo-3-propan-2-ylsulfanylpropane-2-sulfonic acid.
What is the SMILES notation for 1-(2-methylpropylamino)-1-oxo-3-propan-2-ylsulfanylpropane-2-sulfonic acid?
The canonical SMILES for 1-(2-methylpropylamino)-1-oxo-3-propan-2-ylsulfanylpropane-2-sulfonic acid is CC(C)CNC(=O)C(CSC(C)C)S(=O)(=O)O.
What is the InChIKey of 1-(2-methylpropylamino)-1-oxo-3-propan-2-ylsulfanylpropane-2-sulfonic acid?
The InChIKey is SGDDHTUSEWIKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4S2/c1-7(2)5-11-10(12)9(17(13,14)15)6-16-8(3)4/h7-9H,5-6H2,1-4H3,(H,11,12)(H,13,14,15).
What are the key properties of 1-(2-methylpropylamino)-1-oxo-3-propan-2-ylsulfanylpropane-2-sulfonic acid?
1-(2-methylpropylamino)-1-oxo-3-propan-2-ylsulfanylpropane-2-sulfonic acid has a molecular weight of 283.42 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropylamino)-1-oxo-3-propan-2-ylsulfanylpropane-2-sulfonic acid is sourced from PubChem (CID 140889389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).