2-[(1,1-dioxothiolan-3-yl)-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]acetic acid

C11H18N2O7S — CID 61192801

IUPAC2-[(1,1-dioxothiolan-3-yl)-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]acetic acid
SMILESCOC(=O)CN(C)C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H18N2O7S/c1-12(6-10(16)20-2)11(17)13(5-9(14)15)8-3-4-21(18,19)7-8/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyRQEAXEXVYPFFAM-UHFFFAOYSA-N
MW322.34 g/mol
LogP-1.22
Rot. Bonds5

About 2-[(1,1-dioxothiolan-3-yl)-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]acetic acid (PubChem CID 61192801) has the molecular formula C11H18N2O7S and a molecular weight of 322.34 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]acetic acid
PubChem CID61192801
Molecular FormulaC11H18N2O7S
Molecular Weight322.34 g/mol
Exact Mass322.08
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]acetic acid
SMILESCOC(=O)CN(C)C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H18N2O7S/c1-12(6-10(16)20-2)11(17)13(5-9(14)15)8-3-4-21(18,19)7-8/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyRQEAXEXVYPFFAM-UHFFFAOYSA-N
XLogP-1.22
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 5-1.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61198992
2-[[butyl(methyl)carbamoyl]-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61184804
methyl 2-[acetyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate
CID 39884592
2-[tert-butylcarbamoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60830125
2-[(1,1-dioxothiolan-3-yl)-(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]acetic acid
CID 66475695
methyl 2-[(1,1-dioxothiolan-3-yl)-(3-methylbutanoyl)amino]acetate
CID 43839665
2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60844672
2-[(1,1-dioxothiolan-3-yl)-(2-methylbutan-2-ylcarbamoyl)amino]acetic acid
CID 61187496
2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-2-enoyl)amino]acetic acid
CID 60846246
2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61161627
methyl 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoate
CID 110755941
2-[(2,2-dimethylcyclopropanecarbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 107000342

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]acetic acid (CID 61192801) is 2-[(1,1-dioxothiolan-3-yl)-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]acetic acid is COC(=O)CN(C)C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]acetic acid?
The InChIKey is RQEAXEXVYPFFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O7S/c1-12(6-10(16)20-2)11(17)13(5-9(14)15)8-3-4-21(18,19)7-8/h8H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]acetic acid has a molecular weight of 322.34 g/mol, XLogP of -1.22, 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)-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]acetic acid is sourced from PubChem (CID 61192801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).