2-[butylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid

C10H19NO6S2 — CID 54918049

IUPAC2-[butylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESCCCCS(=O)(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H19NO6S2/c1-2-3-5-19(16,17)11(7-10(12)13)9-4-6-18(14,15)8-9/h9H,2-8H2,1H3,(H,12,13)
InChIKeySZLAGRMCIDFVCZ-UHFFFAOYSA-N
MW313.40 g/mol
LogP-0.31
Rot. Bonds7

About 2-[butylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid

2-[butylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 54918049) has the molecular formula C10H19NO6S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-[butylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[butylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID54918049
Molecular FormulaC10H19NO6S2
Molecular Weight313.40 g/mol
Exact Mass313.07
IUPAC Name2-[butylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESCCCCS(=O)(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H19NO6S2/c1-2-3-5-19(16,17)11(7-10(12)13)9-4-6-18(14,15)8-9/h9H,2-8H2,1H3,(H,12,13)
InChIKeySZLAGRMCIDFVCZ-UHFFFAOYSA-N
XLogP-0.31
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-ethylsulfonylamino]acetic acid
CID 60675324
2-[(1,1-dioxothiolan-3-yl)-(2-ethoxy-2-oxoethyl)sulfonylamino]acetic acid
CID 61456599
2-[(1,1-dioxothiolan-3-yl)-(trifluoromethylsulfonyl)amino]acetic acid
CID 54925507
2-[cyclopentylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 105360727
2-[(1,1-dioxothiolan-3-yl)-heptylamino]acetic acid
CID 60840580
2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethylsulfamoyl)amino]acetic acid
CID 114814426
N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)ethanesulfonamide
CID 64592350
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]methanesulfonamide
CID 7260297
N-butyl-N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine
CID 78823365
2-[(1,1-dioxothiolan-3-yl)-piperidin-1-ylsulfonylamino]acetic acid
CID 60829293
2-[[butyl(methyl)carbamoyl]-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61184804
2-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N,N-dipropylacetamide
CID 113152388

Frequently Asked Questions

What is the IUPAC name of 2-[butylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[butylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 54918049) is 2-[butylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[butylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[butylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is CCCCS(=O)(=O)N(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[butylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is SZLAGRMCIDFVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO6S2/c1-2-3-5-19(16,17)11(7-10(12)13)9-4-6-18(14,15)8-9/h9H,2-8H2,1H3,(H,12,13).
What are the key properties of 2-[butylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[butylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 313.40 g/mol, XLogP of -0.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 54918049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).