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

C12H17N3O4S — CID 65059154

IUPAC2-[(1,1-dioxothiolan-3-yl)-(1-pyrazin-2-ylethyl)amino]acetic acid
SMILESCC(c1cnccn1)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H17N3O4S/c1-9(11-6-13-3-4-14-11)15(7-12(16)17)10-2-5-20(18,19)8-10/h3-4,6,9-10H,2,5,7-8H2,1H3,(H,16,17)
InChIKeyAQTUHWVPUJTBOS-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.11
Rot. Bonds5

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

2-[(1,1-dioxothiolan-3-yl)-(1-pyrazin-2-ylethyl)amino]acetic acid (PubChem CID 65059154) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(1-pyrazin-2-ylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(1-pyrazin-2-ylethyl)amino]acetic acid
PubChem CID65059154
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(1-pyrazin-2-ylethyl)amino]acetic acid
SMILESCC(c1cnccn1)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H17N3O4S/c1-9(11-6-13-3-4-14-11)15(7-12(16)17)10-2-5-20(18,19)8-10/h3-4,6,9-10H,2,5,7-8H2,1H3,(H,16,17)
InChIKeyAQTUHWVPUJTBOS-UHFFFAOYSA-N
XLogP0.11
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1,1-dioxothiolan-3-yl)-(1-pyrazin-2-ylethyl)amino]acetic acid with MolForge

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Related Compounds

2-[cyclopropyl-[(1S)-1-pyrazin-2-ylethyl]amino]acetic acid
CID 96555431
2-[(1,1-dioxothiolan-3-yl)-[1-(5-ethylthiophen-2-yl)ethyl]amino]acetic acid
CID 65059109
2-[(1,1-dioxothiolan-3-yl)-[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]acetic acid
CID 60839549
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-methyl-N-(pyrazin-2-ylmethyl)acetamide
CID 125156790
2-[prop-2-ynyl(1-pyrazin-2-ylethyl)amino]acetic acid
CID 79284579
2-[(1,1-dioxothiolan-3-yl)-(4-propan-2-ylcyclohexyl)amino]acetic acid
CID 65059686
2-[(3-cyanopyrazin-2-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 62673900
4-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxylic acid
CID 81232650
2-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoic acid
CID 20986140
2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61161627
2-[(1,1-dioxothiolan-3-yl)-[(3-methylimidazol-4-yl)methyl]amino]acetic acid
CID 66116307
4-[ethyl(1-pyrazin-2-ylethyl)amino]oxolane-3-carboxylic acid
CID 66247498

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(1-pyrazin-2-ylethyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(1-pyrazin-2-ylethyl)amino]acetic acid (CID 65059154) is 2-[(1,1-dioxothiolan-3-yl)-(1-pyrazin-2-ylethyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(1-pyrazin-2-ylethyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(1-pyrazin-2-ylethyl)amino]acetic acid is CC(c1cnccn1)N(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(1-pyrazin-2-ylethyl)amino]acetic acid?
The InChIKey is AQTUHWVPUJTBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-9(11-6-13-3-4-14-11)15(7-12(16)17)10-2-5-20(18,19)8-10/h3-4,6,9-10H,2,5,7-8H2,1H3,(H,16,17).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(1-pyrazin-2-ylethyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(1-pyrazin-2-ylethyl)amino]acetic acid has a molecular weight of 299.35 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(1-pyrazin-2-ylethyl)amino]acetic acid is sourced from PubChem (CID 65059154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).