2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid

C11H16N2O5S — CID 81040501

IUPAC2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C11H16N2O5S/c1-2-5-13(8-10(14)15)11(16)12-7-9-4-3-6-19(9,17)18/h1,9H,3-8H2,(H,12,16)(H,14,15)
InChIKeyGAJDBEXSNDRCTL-UHFFFAOYSA-N
MW288.32 g/mol
LogP-0.71
Rot. Bonds5

About 2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid

2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid (PubChem CID 81040501) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid
PubChem CID81040501
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC Name2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C11H16N2O5S/c1-2-5-13(8-10(14)15)11(16)12-7-9-4-3-6-19(9,17)18/h1,9H,3-8H2,(H,12,16)(H,14,15)
InChIKeyGAJDBEXSNDRCTL-UHFFFAOYSA-N
XLogP-0.71
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 5-0.71
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

2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl-prop-2-enylamino]acetic acid
CID 81040886
2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79284324
N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide
CID 81039292
2-[methylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79273450
N-[(1,1-dioxothiolan-2-yl)methyl]-2-sulfanylacetamide
CID 81046326
2-[(1,1-dioxothian-2-yl)methylcarbamoylamino]acetic acid
CID 117235113
1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 81039875
2-[carboxymethyl(cyclopentylmethylcarbamoyl)amino]acetic acid
CID 55246133
2-[3-(methylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79283759
4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide
CID 81038544
1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]azepane-2-carboxylic acid
CID 81041913
6-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 81039281

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid (CID 81040501) is 2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)NCC1CCCS1(=O)=O.
What is the InChIKey of 2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid?
The InChIKey is GAJDBEXSNDRCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-2-5-13(8-10(14)15)11(16)12-7-9-4-3-6-19(9,17)18/h1,9H,3-8H2,(H,12,16)(H,14,15).
What are the key properties of 2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid?
2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid has a molecular weight of 288.32 g/mol, XLogP of -0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 81040501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).