2-[1-[[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid

C12H21NO6S — CID 65441730

IUPAC2-[1-[[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid
SMILESCOCCCNC(=O)CS(=O)(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C12H21NO6S/c1-19-6-2-5-13-10(14)8-20(17,18)9-12(3-4-12)7-11(15)16/h2-9H2,1H3,(H,13,14)(H,15,16)
InChIKeyFIZLBWWAUHXKLX-UHFFFAOYSA-N
MW307.37 g/mol
LogP-0.19
Rot. Bonds10

About 2-[1-[[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid

2-[1-[[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid (PubChem CID 65441730) has the molecular formula C12H21NO6S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-[1-[[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid
PubChem CID65441730
Molecular FormulaC12H21NO6S
Molecular Weight307.37 g/mol
Exact Mass307.11
IUPAC Name2-[1-[[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid
SMILESCOCCCNC(=O)CS(=O)(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C12H21NO6S/c1-19-6-2-5-13-10(14)8-20(17,18)9-12(3-4-12)7-11(15)16/h2-9H2,1H3,(H,13,14)(H,15,16)
InChIKeyFIZLBWWAUHXKLX-UHFFFAOYSA-N
XLogP-0.19
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 5-0.19
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-[[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid (CID 65441730) is 2-[1-[[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid is COCCCNC(=O)CS(=O)(=O)CC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid?
The InChIKey is FIZLBWWAUHXKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6S/c1-19-6-2-5-13-10(14)8-20(17,18)9-12(3-4-12)7-11(15)16/h2-9H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[1-[[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid?
2-[1-[[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid has a molecular weight of 307.37 g/mol, XLogP of -0.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65441730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).