2-[(1,1-dioxothiolan-3-yl)-[3-(ethylamino)propanoyl]amino]acetic acid

C11H20N2O5S — CID 55121292

IUPAC2-[(1,1-dioxothiolan-3-yl)-[3-(ethylamino)propanoyl]amino]acetic acid
SMILESCCNCCC(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O5S/c1-2-12-5-3-10(14)13(7-11(15)16)9-4-6-19(17,18)8-9/h9,12H,2-8H2,1H3,(H,15,16)
InChIKeyHVCGCGPQDGYORD-UHFFFAOYSA-N
MW292.36 g/mol
LogP-0.91
Rot. Bonds7

About 2-[(1,1-dioxothiolan-3-yl)-[3-(ethylamino)propanoyl]amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-[3-(ethylamino)propanoyl]amino]acetic acid (PubChem CID 55121292) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-[3-(ethylamino)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-[3-(ethylamino)propanoyl]amino]acetic acid
PubChem CID55121292
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-[3-(ethylamino)propanoyl]amino]acetic acid
SMILESCCNCCC(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O5S/c1-2-12-5-3-10(14)13(7-11(15)16)9-4-6-19(17,18)8-9/h9,12H,2-8H2,1H3,(H,15,16)
InChIKeyHVCGCGPQDGYORD-UHFFFAOYSA-N
XLogP-0.91
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[3-(ethylamino)propanoyl]amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[3-(ethylamino)propanoyl]amino]acetic acid (CID 55121292) is 2-[(1,1-dioxothiolan-3-yl)-[3-(ethylamino)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-[3-(ethylamino)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-[3-(ethylamino)propanoyl]amino]acetic acid is CCNCCC(=O)N(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-[3-(ethylamino)propanoyl]amino]acetic acid?
The InChIKey is HVCGCGPQDGYORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-2-12-5-3-10(14)13(7-11(15)16)9-4-6-19(17,18)8-9/h9,12H,2-8H2,1H3,(H,15,16).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-[3-(ethylamino)propanoyl]amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-[3-(ethylamino)propanoyl]amino]acetic acid has a molecular weight of 292.36 g/mol, XLogP of -0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-[3-(ethylamino)propanoyl]amino]acetic acid is sourced from PubChem (CID 55121292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).