2-[1-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetic acid

C11H19NO5S2 — CID 65441725

IUPAC2-[1-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetic acid
SMILESNC(=O)CCS(=O)(=O)CCSCC1(CC(=O)O)CC1
InChIInChI=1S/C11H19NO5S2/c12-9(13)1-5-19(16,17)6-4-18-8-11(2-3-11)7-10(14)15/h1-8H2,(H2,12,13)(H,14,15)
InChIKeyJLIUCVOUHKYMDJ-UHFFFAOYSA-N
MW309.41 g/mol
LogP0.26
Rot. Bonds10

About 2-[1-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetic acid

2-[1-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65441725) has the molecular formula C11H19NO5S2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-[1-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65441725
Molecular FormulaC11H19NO5S2
Molecular Weight309.41 g/mol
Exact Mass309.07
IUPAC Name2-[1-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetic acid
SMILESNC(=O)CCS(=O)(=O)CCSCC1(CC(=O)O)CC1
InChIInChI=1S/C11H19NO5S2/c12-9(13)1-5-19(16,17)6-4-18-8-11(2-3-11)7-10(14)15/h1-8H2,(H2,12,13)(H,14,15)
InChIKeyJLIUCVOUHKYMDJ-UHFFFAOYSA-N
XLogP0.26
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 50.26
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-amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetic acid (CID 65441725) is 2-[1-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetic acid is NC(=O)CCS(=O)(=O)CCSCC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is JLIUCVOUHKYMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5S2/c12-9(13)1-5-19(16,17)6-4-18-8-11(2-3-11)7-10(14)15/h1-8H2,(H2,12,13)(H,14,15).
What are the key properties of 2-[1-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 309.41 g/mol, XLogP of 0.26, 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-amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65441725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).