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

C10H19NO5S — CID 20987827

IUPAC2-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]acetic acid
SMILESCOCCCN(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H19NO5S/c1-16-5-2-4-11(7-10(12)13)9-3-6-17(14,15)8-9/h9H,2-8H2,1H3,(H,12,13)
InChIKeyWGTSNWVPSFSVPB-UHFFFAOYSA-N
MW265.33 g/mol
LogP-0.40
Rot. Bonds7

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

2-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]acetic acid (PubChem CID 20987827) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]acetic acid
PubChem CID20987827
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]acetic acid
SMILESCOCCCN(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H19NO5S/c1-16-5-2-4-11(7-10(12)13)9-3-6-17(14,15)8-9/h9H,2-8H2,1H3,(H,12,13)
InChIKeyWGTSNWVPSFSVPB-UHFFFAOYSA-N
XLogP-0.40
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
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-methoxypropyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]acetic acid (CID 20987827) is 2-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]acetic acid is COCCCN(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]acetic acid?
The InChIKey is WGTSNWVPSFSVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-16-5-2-4-11(7-10(12)13)9-3-6-17(14,15)8-9/h9H,2-8H2,1H3,(H,12,13).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]acetic acid has a molecular weight of 265.33 g/mol, XLogP of -0.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]acetic acid is sourced from PubChem (CID 20987827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).