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

C12H15NO6S — CID 60843825

IUPAC2-[(1,1-dioxothiolan-3-yl)-(3-methylfuran-2-carbonyl)amino]acetic acid
SMILESCc1ccoc1C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15NO6S/c1-8-2-4-19-11(8)12(16)13(6-10(14)15)9-3-5-20(17,18)7-9/h2,4,9H,3,5-7H2,1H3,(H,14,15)
InChIKeyROPFMSMPSNNMFZ-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.30
Rot. Bonds4

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

2-[(1,1-dioxothiolan-3-yl)-(3-methylfuran-2-carbonyl)amino]acetic acid (PubChem CID 60843825) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(3-methylfuran-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(3-methylfuran-2-carbonyl)amino]acetic acid
PubChem CID60843825
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(3-methylfuran-2-carbonyl)amino]acetic acid
SMILESCc1ccoc1C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15NO6S/c1-8-2-4-19-11(8)12(16)13(6-10(14)15)9-3-5-20(17,18)7-9/h2,4,9H,3,5-7H2,1H3,(H,14,15)
InChIKeyROPFMSMPSNNMFZ-UHFFFAOYSA-N
XLogP0.30
TPSA104.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-(5-methyl-1,2-oxazole-4-carbonyl)amino]acetic acid
CID 60843992
2-[(1,1-dioxothiolan-3-yl)-(2-hydroxybenzoyl)amino]acetic acid
CID 60845205
2-[(1,1-dioxothiolan-3-yl)-(2-iodobenzoyl)amino]acetic acid
CID 60845900
2-[(2-aminobenzoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61213682
2-[(1,1-dioxothiolan-3-yl)-(3-methoxythiophene-2-carbonyl)amino]acetic acid
CID 81116813
2-[(1,1-dioxothiolan-3-yl)-(3-iodobenzoyl)amino]acetic acid
CID 60845907
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)-(1H-pyrazole-4-carbonyl)amino]acetic acid
CID 60845563
2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-5-carbonyl)amino]acetic acid
CID 60845562
2-[(4-chloro-1-methylpyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60843829
N-(2-chloroethyl)-N-cyclohexyl-3-methylfuran-2-carboxamide
CID 63391893

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(3-methylfuran-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(3-methylfuran-2-carbonyl)amino]acetic acid (CID 60843825) is 2-[(1,1-dioxothiolan-3-yl)-(3-methylfuran-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(3-methylfuran-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(3-methylfuran-2-carbonyl)amino]acetic acid is Cc1ccoc1C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(3-methylfuran-2-carbonyl)amino]acetic acid?
The InChIKey is ROPFMSMPSNNMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-8-2-4-19-11(8)12(16)13(6-10(14)15)9-3-5-20(17,18)7-9/h2,4,9H,3,5-7H2,1H3,(H,14,15).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(3-methylfuran-2-carbonyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(3-methylfuran-2-carbonyl)amino]acetic acid has a molecular weight of 301.32 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(3-methylfuran-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 60843825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).