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

C12H20N2O4S — CID 65253632

IUPAC2-[(3-cyano-3-methylbutyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESCC(C)(C#N)CCN(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O4S/c1-12(2,9-13)4-5-14(7-11(15)16)10-3-6-19(17,18)8-10/h10H,3-8H2,1-2H3,(H,15,16)
InChIKeyDINYUYBNIMQERV-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.50
Rot. Bonds6

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

2-[(3-cyano-3-methylbutyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 65253632) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[(3-cyano-3-methylbutyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-cyano-3-methylbutyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID65253632
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name2-[(3-cyano-3-methylbutyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESCC(C)(C#N)CCN(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O4S/c1-12(2,9-13)4-5-14(7-11(15)16)10-3-6-19(17,18)8-10/h10H,3-8H2,1-2H3,(H,15,16)
InChIKeyDINYUYBNIMQERV-UHFFFAOYSA-N
XLogP0.50
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-3-enyl)amino]acetic acid
CID 114473118
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-[but-2-ynyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 62312163
2-[[1-(cyanomethyl)cyclopropyl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65498230
2-[(1,1-dioxothiolan-3-yl)-[2-(oxolan-2-yl)ethyl]amino]acetic acid
CID 65162087
2-[cyclobutylmethyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65459687
2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid
CID 60838540
2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60844672
2-[(1,1-dioxothiolan-3-yl)-[2-(ethylamino)-2-oxoethyl]amino]acetic acid
CID 60838538
2-[(2-cyanophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60838541
2-[(1,1-dioxothiolan-3-yl)-ethylsulfonylamino]acetic acid
CID 60675324

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-3-methylbutyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[(3-cyano-3-methylbutyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 65253632) is 2-[(3-cyano-3-methylbutyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[(3-cyano-3-methylbutyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[(3-cyano-3-methylbutyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid is CC(C)(C#N)CCN(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3-cyano-3-methylbutyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is DINYUYBNIMQERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-12(2,9-13)4-5-14(7-11(15)16)10-3-6-19(17,18)8-10/h10H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[(3-cyano-3-methylbutyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[(3-cyano-3-methylbutyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 288.37 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-3-methylbutyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 65253632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).