2-[2-[methyl(1-sulfanylethyl)amino]ethyl-methylsulfonylamino]acetic acid

C8H18N2O4S2 — CID 174164610

IUPAC2-[2-[methyl(1-sulfanylethyl)amino]ethyl-methylsulfonylamino]acetic acid
SMILESCC(S)N(C)CCN(CC(=O)O)S(C)(=O)=O
InChIInChI=1S/C8H18N2O4S2/c1-7(15)9(2)4-5-10(6-8(11)12)16(3,13)14/h7,15H,4-6H2,1-3H3,(H,11,12)
InChIKeyKNDUJGLBYPPXAG-UHFFFAOYSA-N
MW270.38 g/mol
LogP-0.46
Rot. Bonds7

About 2-[2-[methyl(1-sulfanylethyl)amino]ethyl-methylsulfonylamino]acetic acid

2-[2-[methyl(1-sulfanylethyl)amino]ethyl-methylsulfonylamino]acetic acid (PubChem CID 174164610) has the molecular formula C8H18N2O4S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is 2-[2-[methyl(1-sulfanylethyl)amino]ethyl-methylsulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[methyl(1-sulfanylethyl)amino]ethyl-methylsulfonylamino]acetic acid
PubChem CID174164610
Molecular FormulaC8H18N2O4S2
Molecular Weight270.38 g/mol
Exact Mass270.07
IUPAC Name2-[2-[methyl(1-sulfanylethyl)amino]ethyl-methylsulfonylamino]acetic acid
SMILESCC(S)N(C)CCN(CC(=O)O)S(C)(=O)=O
InChIInChI=1S/C8H18N2O4S2/c1-7(15)9(2)4-5-10(6-8(11)12)16(3,13)14/h7,15H,4-6H2,1-3H3,(H,11,12)
InChIKeyKNDUJGLBYPPXAG-UHFFFAOYSA-N
XLogP-0.46
TPSA77.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl(1-sulfanylethyl)amino]ethyl-methylsulfonylamino]acetic acid?
The IUPAC name of 2-[2-[methyl(1-sulfanylethyl)amino]ethyl-methylsulfonylamino]acetic acid (CID 174164610) is 2-[2-[methyl(1-sulfanylethyl)amino]ethyl-methylsulfonylamino]acetic acid.
What is the SMILES notation for 2-[2-[methyl(1-sulfanylethyl)amino]ethyl-methylsulfonylamino]acetic acid?
The canonical SMILES for 2-[2-[methyl(1-sulfanylethyl)amino]ethyl-methylsulfonylamino]acetic acid is CC(S)N(C)CCN(CC(=O)O)S(C)(=O)=O.
What is the InChIKey of 2-[2-[methyl(1-sulfanylethyl)amino]ethyl-methylsulfonylamino]acetic acid?
The InChIKey is KNDUJGLBYPPXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O4S2/c1-7(15)9(2)4-5-10(6-8(11)12)16(3,13)14/h7,15H,4-6H2,1-3H3,(H,11,12).
What are the key properties of 2-[2-[methyl(1-sulfanylethyl)amino]ethyl-methylsulfonylamino]acetic acid?
2-[2-[methyl(1-sulfanylethyl)amino]ethyl-methylsulfonylamino]acetic acid has a molecular weight of 270.38 g/mol, XLogP of -0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl(1-sulfanylethyl)amino]ethyl-methylsulfonylamino]acetic acid is sourced from PubChem (CID 174164610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).