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

C12H23NO4S — CID 60840739

IUPAC2-[(1,1-dioxothiolan-3-yl)-hexylamino]acetic acid
SMILESCCCCCCN(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H23NO4S/c1-2-3-4-5-7-13(9-12(14)15)11-6-8-18(16,17)10-11/h11H,2-10H2,1H3,(H,14,15)
InChIKeyNSWGAJOQQFKDFL-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.14
Rot. Bonds8

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

2-[(1,1-dioxothiolan-3-yl)-hexylamino]acetic acid (PubChem CID 60840739) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-hexylamino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-hexylamino]acetic acid
PubChem CID60840739
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-hexylamino]acetic acid
SMILESCCCCCCN(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H23NO4S/c1-2-3-4-5-7-13(9-12(14)15)11-6-8-18(16,17)10-11/h11H,2-10H2,1H3,(H,14,15)
InChIKeyNSWGAJOQQFKDFL-UHFFFAOYSA-N
XLogP1.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,1-Dioxo-1lambda6-thiolan-3-yl)(methyl)amino]acetic acid
CID 3098779
2-[(1,1-Dioxo-1lambda6-thiolan-3-yl)(methyl)amino]acetic acid hydrochloride
CID 16255385
2-[(1,1-Dioxothiolan-3-yl)(carboxymethyl)amino]acetic acid
CID 2831199
2-[(2-Methylsulfonylcyclopentyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266346
2-[(1,1-Dioxothiolan-3-yl)-(2-fluoroethyl)amino]acetic acid
CID 80695437
2-[(1,1-Dioxothiolan-3-yl)-(3-fluoropropyl)amino]acetic acid
CID 81114361
2-[(1,1-Dioxothiolan-3-yl)-(4,4,4-trifluorobutyl)amino]acetic acid
CID 113326566
2-[(1,1-Dioxothiolan-3-yl)-(6,6,6-trifluorohexan-2-yl)amino]acetic acid
CID 116536176
2-(4-Cyclohexylsulfanyl-2-ethylpyrrolidin-1-yl)acetic acid
CID 91365522
2-[Carboxymethyl(4-sulfopentan-2-yl)amino]acetic acid
CID 139310595
2-[Carboxymethyl(5-sulfohexan-3-yl)amino]acetic acid
CID 155061123
2-[Carboxymethyl(5-sulfoheptan-3-yl)amino]acetic acid
CID 155061127

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-hexylamino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-hexylamino]acetic acid (CID 60840739) is 2-[(1,1-dioxothiolan-3-yl)-hexylamino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-hexylamino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-hexylamino]acetic acid is CCCCCCN(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-hexylamino]acetic acid?
The InChIKey is NSWGAJOQQFKDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-2-3-4-5-7-13(9-12(14)15)11-6-8-18(16,17)10-11/h11H,2-10H2,1H3,(H,14,15).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-hexylamino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-hexylamino]acetic acid has a molecular weight of 277.39 g/mol, XLogP of 1.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-hexylamino]acetic acid is sourced from PubChem (CID 60840739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).