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

C11H21NO5S — CID 20990135

IUPAC3-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]propanoic acid
SMILESCOCCCN(CCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H21NO5S/c1-17-7-2-5-12(6-3-11(13)14)10-4-8-18(15,16)9-10/h10H,2-9H2,1H3,(H,13,14)
InChIKeyBTMXJHMSHNYMQW-UHFFFAOYSA-N
MW279.36 g/mol
LogP-0.01
Rot. Bonds8

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

3-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]propanoic acid (PubChem CID 20990135) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]propanoic acid
PubChem CID20990135
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Name3-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]propanoic acid
SMILESCOCCCN(CCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H21NO5S/c1-17-7-2-5-12(6-3-11(13)14)10-4-8-18(15,16)9-10/h10H,2-9H2,1H3,(H,13,14)
InChIKeyBTMXJHMSHNYMQW-UHFFFAOYSA-N
XLogP-0.01
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 5-0.01
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 3-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]propanoic acid?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]propanoic acid (CID 20990135) is 3-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]propanoic acid.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]propanoic acid?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]propanoic acid is COCCCN(CCC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]propanoic acid?
The InChIKey is BTMXJHMSHNYMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-17-7-2-5-12(6-3-11(13)14)10-4-8-18(15,16)9-10/h10H,2-9H2,1H3,(H,13,14).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]propanoic acid?
3-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]propanoic acid has a molecular weight of 279.36 g/mol, XLogP of -0.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]propanoic acid is sourced from PubChem (CID 20990135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).