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

C13H25NO5S — CID 20986461

IUPAC3-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]-2,2-dimethylpropanoic acid
SMILESCOCCCN(CC(C)(C)C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H25NO5S/c1-13(2,12(15)16)10-14(6-4-7-19-3)11-5-8-20(17,18)9-11/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyYVVRBFAWPUNRQO-UHFFFAOYSA-N
MW307.41 g/mol
LogP0.62
Rot. Bonds8

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

3-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]-2,2-dimethylpropanoic acid (PubChem CID 20986461) has the molecular formula C13H25NO5S and a molecular weight of 307.41 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]-2,2-dimethylpropanoic acid
PubChem CID20986461
Molecular FormulaC13H25NO5S
Molecular Weight307.41 g/mol
Exact Mass307.15
IUPAC Name3-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]-2,2-dimethylpropanoic acid
SMILESCOCCCN(CC(C)(C)C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H25NO5S/c1-13(2,12(15)16)10-14(6-4-7-19-3)11-5-8-20(17,18)9-11/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyYVVRBFAWPUNRQO-UHFFFAOYSA-N
XLogP0.62
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 50.62
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]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]-2,2-dimethylpropanoic acid (CID 20986461) is 3-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]-2,2-dimethylpropanoic acid is COCCCN(CC(C)(C)C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is YVVRBFAWPUNRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5S/c1-13(2,12(15)16)10-14(6-4-7-19-3)11-5-8-20(17,18)9-11/h11H,4-10H2,1-3H3,(H,15,16).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]-2,2-dimethylpropanoic acid?
3-[(1,1-dioxothiolan-3-yl)-(3-methoxypropyl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 307.41 g/mol, XLogP of 0.62, 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]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 20986461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).