2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methoxybutanoic acid

C11H19NO6S — CID 62479316

IUPAC2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)CC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C11H19NO6S/c1-18-4-2-9(11(14)15)12-10(13)6-8-3-5-19(16,17)7-8/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyLVNRQAJXAGHAJS-UHFFFAOYSA-N
MW293.34 g/mol
LogP-0.58
Rot. Bonds7

About 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methoxybutanoic acid

2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methoxybutanoic acid (PubChem CID 62479316) has the molecular formula C11H19NO6S and a molecular weight of 293.34 g/mol. Its IUPAC name is 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methoxybutanoic acid
PubChem CID62479316
Molecular FormulaC11H19NO6S
Molecular Weight293.34 g/mol
Exact Mass293.09
IUPAC Name2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)CC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C11H19NO6S/c1-18-4-2-9(11(14)15)12-10(13)6-8-3-5-19(16,17)7-8/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyLVNRQAJXAGHAJS-UHFFFAOYSA-N
XLogP-0.58
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methoxybutanoic acid with MolForge

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Related Compounds

2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-5-methoxypentanoic acid
CID 81076824
(2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 61153148
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-hydroxypropanoic acid
CID 21179606
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylpentanoic acid
CID 21179604
2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylacetamide
CID 171049196
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 43649111
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43649140
2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-5-methoxypentanoic acid
CID 81084212
2-[[2-(azetidin-3-yl)acetyl]amino]-5-methoxypentanoic acid
CID 81079004
2-(1,1-dioxothiolan-3-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide
CID 79252269
2-[(4-aminocyclohexanecarbonyl)amino]-4-methoxybutanoic acid
CID 55076337
2-(1,1-dioxothiolan-3-yl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide
CID 103920095

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methoxybutanoic acid (CID 62479316) is 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methoxybutanoic acid is COCCC(NC(=O)CC1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methoxybutanoic acid?
The InChIKey is LVNRQAJXAGHAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO6S/c1-18-4-2-9(11(14)15)12-10(13)6-8-3-5-19(16,17)7-8/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methoxybutanoic acid?
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methoxybutanoic acid has a molecular weight of 293.34 g/mol, XLogP of -0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methoxybutanoic acid is sourced from PubChem (CID 62479316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).