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

C11H18N2O5S — CID 81040886

IUPAC2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C11H18N2O5S/c1-2-5-13(8-10(14)15)11(16)12-7-9-4-3-6-19(9,17)18/h2,9H,1,3-8H2,(H,12,16)(H,14,15)
InChIKeyNDNXFCUUKUBZFD-UHFFFAOYSA-N
MW290.34 g/mol
LogP-0.15
Rot. Bonds6

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

2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl-prop-2-enylamino]acetic acid (PubChem CID 81040886) has the molecular formula C11H18N2O5S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl-prop-2-enylamino]acetic acid
PubChem CID81040886
Molecular FormulaC11H18N2O5S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Name2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C11H18N2O5S/c1-2-5-13(8-10(14)15)11(16)12-7-9-4-3-6-19(9,17)18/h2,9H,1,3-8H2,(H,12,16)(H,14,15)
InChIKeyNDNXFCUUKUBZFD-UHFFFAOYSA-N
XLogP-0.15
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 ≤ 5-0.15
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-ynylamino]acetic acid
CID 81040501
2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid
CID 79285118
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
N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide
CID 81039292
2-[[3-(dimethylamino)-3-oxopropyl]carbamoyl-prop-2-enylamino]acetic acid
CID 79277072
2-[2-(oxan-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid
CID 114135745
2-[(2-amino-2-oxoethyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79275995
2-[dicyclopropylmethylcarbamoyl(prop-2-enyl)amino]acetic acid
CID 79276507
N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine
CID 81039342
2-[2,2-difluoroethylcarbamoyl(prop-2-enyl)amino]acetic acid
CID 115408164
2-[(4-hydroxycyclohexyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79276890

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl-prop-2-enylamino]acetic acid (CID 81040886) is 2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl-prop-2-enylamino]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-enylamino]acetic acid?
The InChIKey is NDNXFCUUKUBZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5S/c1-2-5-13(8-10(14)15)11(16)12-7-9-4-3-6-19(9,17)18/h2,9H,1,3-8H2,(H,12,16)(H,14,15).
What are the key properties of 2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl-prop-2-enylamino]acetic acid?
2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl-prop-2-enylamino]acetic acid has a molecular weight of 290.34 g/mol, XLogP of -0.15, 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-2-yl)methylcarbamoyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 81040886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).