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

C11H18N2O6S — CID 60845215

IUPAC2-[2-acetamidopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESCC(=O)NC(C)C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H18N2O6S/c1-7(12-8(2)14)11(17)13(5-10(15)16)9-3-4-20(18,19)6-9/h7,9H,3-6H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyGNOSUYBTGJAVEQ-UHFFFAOYSA-N
MW306.34 g/mol
LogP-1.39
Rot. Bonds5

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

2-[2-acetamidopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 60845215) has the molecular formula C11H18N2O6S and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-[2-acetamidopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-acetamidopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID60845215
Molecular FormulaC11H18N2O6S
Molecular Weight306.34 g/mol
Exact Mass306.09
IUPAC Name2-[2-acetamidopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESCC(=O)NC(C)C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H18N2O6S/c1-7(12-8(2)14)11(17)13(5-10(15)16)9-3-4-20(18,19)6-9/h7,9H,3-6H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyGNOSUYBTGJAVEQ-UHFFFAOYSA-N
XLogP-1.39
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61161627
2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-2-enoyl)amino]acetic acid
CID 60846246
2-[(1,1-dioxothiolan-3-yl)-(2-propan-2-ylsulfanylacetyl)amino]acetic acid
CID 60843832
2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60844672
2-[tert-butylcarbamoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60830125
2-[(1,1-dioxothiolan-3-yl)-(2-methylpyrrolidine-1-carbonyl)amino]acetic acid
CID 61207835
2-[(1,1-dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid
CID 60845736
2-[(1,1-dioxothiolan-3-yl)-(2-propan-2-yloxyethylcarbamoyl)amino]acetic acid
CID 104763782
2-[(1,1-dioxothiolan-3-yl)-(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]acetic acid
CID 66475695
2-[(1,1-dioxothiolan-3-yl)-[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]acetic acid
CID 60839549
2-[(2,2-dimethylcyclopropanecarbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 107000342
2-[(1,1-dioxothiolan-3-yl)-(2-methylbutan-2-ylcarbamoyl)amino]acetic acid
CID 61187496

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetamidopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[2-acetamidopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 60845215) is 2-[2-acetamidopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[2-acetamidopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[2-acetamidopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is CC(=O)NC(C)C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[2-acetamidopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is GNOSUYBTGJAVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O6S/c1-7(12-8(2)14)11(17)13(5-10(15)16)9-3-4-20(18,19)6-9/h7,9H,3-6H2,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 2-[2-acetamidopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[2-acetamidopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 306.34 g/mol, XLogP of -1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetamidopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 60845215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).