2-[(1,1-dioxothiane-2-carbonyl)amino]pent-4-ynoic acid

C11H15NO5S — CID 113421891

IUPAC2-[(1,1-dioxothiane-2-carbonyl)amino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)C1CCCCS1(=O)=O)C(=O)O
InChIInChI=1S/C11H15NO5S/c1-2-5-8(11(14)15)12-10(13)9-6-3-4-7-18(9,16)17/h1,8-9H,3-7H2,(H,12,13)(H,14,15)
InChIKeyXYAWTFFIAJRYBK-UHFFFAOYSA-N
MW273.31 g/mol
LogP-0.45
Rot. Bonds4

About 2-[(1,1-dioxothiane-2-carbonyl)amino]pent-4-ynoic acid

2-[(1,1-dioxothiane-2-carbonyl)amino]pent-4-ynoic acid (PubChem CID 113421891) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-[(1,1-dioxothiane-2-carbonyl)amino]pent-4-ynoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiane-2-carbonyl)amino]pent-4-ynoic acid
PubChem CID113421891
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name2-[(1,1-dioxothiane-2-carbonyl)amino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)C1CCCCS1(=O)=O)C(=O)O
InChIInChI=1S/C11H15NO5S/c1-2-5-8(11(14)15)12-10(13)9-6-3-4-7-18(9,16)17/h1,8-9H,3-7H2,(H,12,13)(H,14,15)
InChIKeyXYAWTFFIAJRYBK-UHFFFAOYSA-N
XLogP-0.45
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(1,1-dioxothiane-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820152
N-(1-amino-1-hydroxyiminobutan-2-yl)-1,1-dioxothiane-2-carboxamide
CID 104521741
N-(4-chlorobutan-2-yl)-1,1-dioxothiane-2-carboxamide
CID 104522465
N-(2-amino-1-cyclopentylethyl)-1,1-dioxothiane-2-carboxamide
CID 106737660
2-[(1,1-dioxothiane-2-carbonyl)amino]-2-phenylacetic acid
CID 104517425
2-[(3,3-difluorocyclohexanecarbonyl)amino]pent-4-ynoic acid
CID 114226223
N-(1-hydroxypentan-3-yl)-1,1-dioxothiane-2-carboxamide
CID 113428473
N-(2-bromo-1-phenylethyl)-1,1-dioxothiane-2-carboxamide
CID 104522404
3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid
CID 104517400
N-(1-amino-4-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide
CID 114178123
1-(1,1-dioxothian-2-yl)but-3-yn-1-ol
CID 115840028
N-(3-chloropropyl)-1,1-dioxothiane-2-carboxamide
CID 104520193

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiane-2-carbonyl)amino]pent-4-ynoic acid?
The IUPAC name of 2-[(1,1-dioxothiane-2-carbonyl)amino]pent-4-ynoic acid (CID 113421891) is 2-[(1,1-dioxothiane-2-carbonyl)amino]pent-4-ynoic acid.
What is the SMILES notation for 2-[(1,1-dioxothiane-2-carbonyl)amino]pent-4-ynoic acid?
The canonical SMILES for 2-[(1,1-dioxothiane-2-carbonyl)amino]pent-4-ynoic acid is C#CCC(NC(=O)C1CCCCS1(=O)=O)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxothiane-2-carbonyl)amino]pent-4-ynoic acid?
The InChIKey is XYAWTFFIAJRYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-2-5-8(11(14)15)12-10(13)9-6-3-4-7-18(9,16)17/h1,8-9H,3-7H2,(H,12,13)(H,14,15).
What are the key properties of 2-[(1,1-dioxothiane-2-carbonyl)amino]pent-4-ynoic acid?
2-[(1,1-dioxothiane-2-carbonyl)amino]pent-4-ynoic acid has a molecular weight of 273.31 g/mol, XLogP of -0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiane-2-carbonyl)amino]pent-4-ynoic acid is sourced from PubChem (CID 113421891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).