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

C11H19NO4S — CID 114473118

IUPAC2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-3-enyl)amino]acetic acid
SMILESC=C(C)CCN(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19NO4S/c1-9(2)3-5-12(7-11(13)14)10-4-6-17(15,16)8-10/h10H,1,3-8H2,2H3,(H,13,14)
InChIKeyJNWYQIDRIFOBTH-UHFFFAOYSA-N
MW261.34 g/mol
LogP0.53
Rot. Bonds6

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

2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-3-enyl)amino]acetic acid (PubChem CID 114473118) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-3-enyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-3-enyl)amino]acetic acid
PubChem CID114473118
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-3-enyl)amino]acetic acid
SMILESC=C(C)CCN(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19NO4S/c1-9(2)3-5-12(7-11(13)14)10-4-6-17(15,16)8-10/h10H,1,3-8H2,2H3,(H,13,14)
InChIKeyJNWYQIDRIFOBTH-UHFFFAOYSA-N
XLogP0.53
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-heptylamino]acetic acid
CID 60840580
2-[(1,1-dioxothiolan-3-yl)-(3-fluoropropyl)amino]acetic acid
CID 81114361
2-[(3-cyano-3-methylbutyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65253632
N-butyl-N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine
CID 78823365
3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid
CID 22686856
2-[cyclobutylmethyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65459687
2-[but-2-ynyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 62312163
2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid
CID 60838540
2-[(1,1-dioxothiolan-3-yl)-[2-(ethylamino)-2-oxoethyl]amino]acetic acid
CID 60838538
2-[(1,1-dioxothiolan-3-yl)-[2-(oxolan-2-yl)ethyl]amino]acetic acid
CID 65162087
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60844672

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-3-enyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-3-enyl)amino]acetic acid (CID 114473118) is 2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-3-enyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-3-enyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-3-enyl)amino]acetic acid is C=C(C)CCN(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-3-enyl)amino]acetic acid?
The InChIKey is JNWYQIDRIFOBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-9(2)3-5-12(7-11(13)14)10-4-6-17(15,16)8-10/h10H,1,3-8H2,2H3,(H,13,14).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-3-enyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-3-enyl)amino]acetic acid has a molecular weight of 261.34 g/mol, XLogP of 0.53, 6 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)-(3-methylbut-3-enyl)amino]acetic acid is sourced from PubChem (CID 114473118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).