3-[carboxymethyl-(2-ethyl-1,1-dioxothiirane-2-carbonyl)amino]propanoic acid

C10H15NO7S — CID 58995656

IUPAC3-[carboxymethyl-(2-ethyl-1,1-dioxothiirane-2-carbonyl)amino]propanoic acid
SMILESCCC1(C(=O)N(CCC(=O)O)CC(=O)O)CS1(=O)=O
InChIInChI=1S/C10H15NO7S/c1-2-10(6-19(10,17)18)9(16)11(5-8(14)15)4-3-7(12)13/h2-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyDVPPFIFAMXUQQJ-UHFFFAOYSA-N
MW293.30 g/mol
LogP-1.05
Rot. Bonds7

About 3-[carboxymethyl-(2-ethyl-1,1-dioxothiirane-2-carbonyl)amino]propanoic acid

3-[carboxymethyl-(2-ethyl-1,1-dioxothiirane-2-carbonyl)amino]propanoic acid (PubChem CID 58995656) has the molecular formula C10H15NO7S and a molecular weight of 293.30 g/mol. Its IUPAC name is 3-[carboxymethyl-(2-ethyl-1,1-dioxothiirane-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[carboxymethyl-(2-ethyl-1,1-dioxothiirane-2-carbonyl)amino]propanoic acid
PubChem CID58995656
Molecular FormulaC10H15NO7S
Molecular Weight293.30 g/mol
Exact Mass293.06
IUPAC Name3-[carboxymethyl-(2-ethyl-1,1-dioxothiirane-2-carbonyl)amino]propanoic acid
SMILESCCC1(C(=O)N(CCC(=O)O)CC(=O)O)CS1(=O)=O
InChIInChI=1S/C10H15NO7S/c1-2-10(6-19(10,17)18)9(16)11(5-8(14)15)4-3-7(12)13/h2-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyDVPPFIFAMXUQQJ-UHFFFAOYSA-N
XLogP-1.05
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[carboxymethyl-(2-ethyl-1,1-dioxothiirane-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[carboxymethyl-(2-ethyl-1,1-dioxothiirane-2-carbonyl)amino]propanoic acid (CID 58995656) is 3-[carboxymethyl-(2-ethyl-1,1-dioxothiirane-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[carboxymethyl-(2-ethyl-1,1-dioxothiirane-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[carboxymethyl-(2-ethyl-1,1-dioxothiirane-2-carbonyl)amino]propanoic acid is CCC1(C(=O)N(CCC(=O)O)CC(=O)O)CS1(=O)=O.
What is the InChIKey of 3-[carboxymethyl-(2-ethyl-1,1-dioxothiirane-2-carbonyl)amino]propanoic acid?
The InChIKey is DVPPFIFAMXUQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO7S/c1-2-10(6-19(10,17)18)9(16)11(5-8(14)15)4-3-7(12)13/h2-6H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-[carboxymethyl-(2-ethyl-1,1-dioxothiirane-2-carbonyl)amino]propanoic acid?
3-[carboxymethyl-(2-ethyl-1,1-dioxothiirane-2-carbonyl)amino]propanoic acid has a molecular weight of 293.30 g/mol, XLogP of -1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxymethyl-(2-ethyl-1,1-dioxothiirane-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 58995656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).