2-[tert-butylsulfamoyl(prop-2-enyl)amino]acetic acid

C9H18N2O4S — CID 114806592

IUPAC2-[tert-butylsulfamoyl(prop-2-enyl)amino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C9H18N2O4S/c1-5-6-11(7-8(12)13)16(14,15)10-9(2,3)4/h5,10H,1,6-7H2,2-4H3,(H,12,13)
InChIKeyBQKJCXHVBFAAEU-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.19
Rot. Bonds6

About 2-[tert-butylsulfamoyl(prop-2-enyl)amino]acetic acid

2-[tert-butylsulfamoyl(prop-2-enyl)amino]acetic acid (PubChem CID 114806592) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-[tert-butylsulfamoyl(prop-2-enyl)amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butylsulfamoyl(prop-2-enyl)amino]acetic acid
PubChem CID114806592
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name2-[tert-butylsulfamoyl(prop-2-enyl)amino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C9H18N2O4S/c1-5-6-11(7-8(12)13)16(14,15)10-9(2,3)4/h5,10H,1,6-7H2,2-4H3,(H,12,13)
InChIKeyBQKJCXHVBFAAEU-UHFFFAOYSA-N
XLogP0.19
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butylsulfamoyl(prop-2-enyl)amino]acetic acid?
The IUPAC name of 2-[tert-butylsulfamoyl(prop-2-enyl)amino]acetic acid (CID 114806592) is 2-[tert-butylsulfamoyl(prop-2-enyl)amino]acetic acid.
What is the SMILES notation for 2-[tert-butylsulfamoyl(prop-2-enyl)amino]acetic acid?
The canonical SMILES for 2-[tert-butylsulfamoyl(prop-2-enyl)amino]acetic acid is C=CCN(CC(=O)O)S(=O)(=O)NC(C)(C)C.
What is the InChIKey of 2-[tert-butylsulfamoyl(prop-2-enyl)amino]acetic acid?
The InChIKey is BQKJCXHVBFAAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-5-6-11(7-8(12)13)16(14,15)10-9(2,3)4/h5,10H,1,6-7H2,2-4H3,(H,12,13).
What are the key properties of 2-[tert-butylsulfamoyl(prop-2-enyl)amino]acetic acid?
2-[tert-butylsulfamoyl(prop-2-enyl)amino]acetic acid has a molecular weight of 250.32 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butylsulfamoyl(prop-2-enyl)amino]acetic acid is sourced from PubChem (CID 114806592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).