2-[(3-amino-2-methylpropanoyl)amino]ethanesulfonic acid

C6H14N2O4S — CID 54333707

IUPAC2-[(3-amino-2-methylpropanoyl)amino]ethanesulfonic acid
SMILESCC(CN)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C6H14N2O4S/c1-5(4-7)6(9)8-2-3-13(10,11)12/h5H,2-4,7H2,1H3,(H,8,9)(H,10,11,12)
InChIKeyTTYOSSHCONARJV-UHFFFAOYSA-N
MW210.25 g/mol
LogP-1.41
Rot. Bonds5

About 2-[(3-amino-2-methylpropanoyl)amino]ethanesulfonic acid

2-[(3-amino-2-methylpropanoyl)amino]ethanesulfonic acid (PubChem CID 54333707) has the molecular formula C6H14N2O4S and a molecular weight of 210.25 g/mol. Its IUPAC name is 2-[(3-amino-2-methylpropanoyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(3-amino-2-methylpropanoyl)amino]ethanesulfonic acid
PubChem CID54333707
Molecular FormulaC6H14N2O4S
Molecular Weight210.25 g/mol
Exact Mass210.07
IUPAC Name2-[(3-amino-2-methylpropanoyl)amino]ethanesulfonic acid
SMILESCC(CN)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C6H14N2O4S/c1-5(4-7)6(9)8-2-3-13(10,11)12/h5H,2-4,7H2,1H3,(H,8,9)(H,10,11,12)
InChIKeyTTYOSSHCONARJV-UHFFFAOYSA-N
XLogP-1.41
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 5-1.41
H-Bond Donors ≤ 53
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 2-[(3-amino-2-methylpropanoyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[(3-amino-2-methylpropanoyl)amino]ethanesulfonic acid (CID 54333707) is 2-[(3-amino-2-methylpropanoyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[(3-amino-2-methylpropanoyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[(3-amino-2-methylpropanoyl)amino]ethanesulfonic acid is CC(CN)C(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[(3-amino-2-methylpropanoyl)amino]ethanesulfonic acid?
The InChIKey is TTYOSSHCONARJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O4S/c1-5(4-7)6(9)8-2-3-13(10,11)12/h5H,2-4,7H2,1H3,(H,8,9)(H,10,11,12).
What are the key properties of 2-[(3-amino-2-methylpropanoyl)amino]ethanesulfonic acid?
2-[(3-amino-2-methylpropanoyl)amino]ethanesulfonic acid has a molecular weight of 210.25 g/mol, XLogP of -1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2-methylpropanoyl)amino]ethanesulfonic acid is sourced from PubChem (CID 54333707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).