2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid

C11H18N2O5S — CID 79285118

IUPAC2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H18N2O5S/c1-2-4-13(7-10(14)15)11(16)12-6-9-3-5-19(17,18)8-9/h2,9H,1,3-8H2,(H,12,16)(H,14,15)
InChIKeyCQQYNBPUSFBPPG-UHFFFAOYSA-N
MW290.34 g/mol
LogP-0.30
Rot. Bonds6

About 2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid

2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid (PubChem CID 79285118) has the molecular formula C11H18N2O5S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid
PubChem CID79285118
Molecular FormulaC11H18N2O5S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Name2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H18N2O5S/c1-2-4-13(7-10(14)15)11(16)12-6-9-3-5-19(17,18)8-9/h2,9H,1,3-8H2,(H,12,16)(H,14,15)
InChIKeyCQQYNBPUSFBPPG-UHFFFAOYSA-N
XLogP-0.30
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-methylpiperidin-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid
CID 79277227
2-[(1,1-dioxothian-3-yl)carbamoyl-prop-2-enylamino]acetic acid
CID 79285526
2-[carboxymethyl(cyclopentylmethylcarbamoyl)amino]acetic acid
CID 55246133
O-prop-2-enyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
CID 43827882
2-[(2-amino-2-oxoethyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79275995
3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]propanoic acid
CID 62131103
3-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821582
2-[dicyclopropylmethylcarbamoyl(prop-2-enyl)amino]acetic acid
CID 79276507
2-[2,2-difluoroethylcarbamoyl(prop-2-enyl)amino]acetic acid
CID 115408164
2-[(4-hydroxycyclohexyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79276890
5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 62132707

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid (CID 79285118) is 2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid?
The InChIKey is CQQYNBPUSFBPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5S/c1-2-4-13(7-10(14)15)11(16)12-6-9-3-5-19(17,18)8-9/h2,9H,1,3-8H2,(H,12,16)(H,14,15).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid has a molecular weight of 290.34 g/mol, XLogP of -0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79285118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).