methyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate

C11H18N2O6S — CID 110673347

IUPACmethyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H18N2O6S/c1-19-11(16)3-2-9(14)12-6-10(15)13-8-4-5-20(17,18)7-8/h8H,2-7H2,1H3,(H,12,14)(H,13,15)
InChIKeyDUOKNMHKJQBNAU-UHFFFAOYSA-N
MW306.34 g/mol
LogP-1.64
Rot. Bonds6

About methyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate

methyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate (PubChem CID 110673347) has the molecular formula C11H18N2O6S and a molecular weight of 306.34 g/mol. Its IUPAC name is methyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate
PubChem CID110673347
Molecular FormulaC11H18N2O6S
Molecular Weight306.34 g/mol
Exact Mass306.09
IUPAC Namemethyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H18N2O6S/c1-19-11(16)3-2-9(14)12-6-10(15)13-8-4-5-20(17,18)7-8/h8H,2-7H2,1H3,(H,12,14)(H,13,15)
InChIKeyDUOKNMHKJQBNAU-UHFFFAOYSA-N
XLogP-1.64
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 5-1.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate with MolForge

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Related Compounds

N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3-(4-ethylphenyl)propanamide
CID 110600975
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
N-(1,1-dioxothiolan-3-yl)-2-[2-(1,1-dioxothiolan-3-yl)hydrazinyl]acetamide
CID 18801502
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 46559066
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-5-oxo-5-phenylpentanamide
CID 110606015
methyl N-(1,1-dioxothiolan-3-yl)carbamate
CID 2999519
3-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]propanoic acid
CID 43466548
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7755373
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]oxane-4-carboxamide
CID 112993782
1-acetyl-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperidine-4-carboxamide
CID 110673345
N-[(3S)-1,1-dioxothiolan-3-yl]-2-iodoacetamide
CID 9196310
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-(3-methylphenyl)acetamide
CID 110673351

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate (CID 110673347) is methyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate is COC(=O)CCC(=O)NCC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of methyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate?
The InChIKey is DUOKNMHKJQBNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O6S/c1-19-11(16)3-2-9(14)12-6-10(15)13-8-4-5-20(17,18)7-8/h8H,2-7H2,1H3,(H,12,14)(H,13,15).
What are the key properties of methyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate?
methyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate has a molecular weight of 306.34 g/mol, XLogP of -1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 110673347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).