methyl 2-[1-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetate

C12H21NO5S2 — CID 107776322

IUPACmethyl 2-[1-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCCS(=O)(=O)CCC(N)=O)CC1
InChIInChI=1S/C12H21NO5S2/c1-18-11(15)8-12(3-4-12)9-19-5-7-20(16,17)6-2-10(13)14/h2-9H2,1H3,(H2,13,14)
InChIKeyDEULZSHSQMKPHH-UHFFFAOYSA-N
MW323.44 g/mol
LogP0.35
Rot. Bonds10

About methyl 2-[1-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetate (PubChem CID 107776322) has the molecular formula C12H21NO5S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is methyl 2-[1-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetate
PubChem CID107776322
Molecular FormulaC12H21NO5S2
Molecular Weight323.44 g/mol
Exact Mass323.09
IUPAC Namemethyl 2-[1-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCCS(=O)(=O)CCC(N)=O)CC1
InChIInChI=1S/C12H21NO5S2/c1-18-11(15)8-12(3-4-12)9-19-5-7-20(16,17)6-2-10(13)14/h2-9H2,1H3,(H2,13,14)
InChIKeyDEULZSHSQMKPHH-UHFFFAOYSA-N
XLogP0.35
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(3-Amino-3-oxopropyl)sulfonylmethyl]cyclopropyl]acetic acid
CID 65441532
2-[1-[(3-Amino-2-methyl-3-oxopropyl)sulfinylmethyl]cyclopropyl]acetic acid
CID 65441563
2-[1-[2-(3-Amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441725
2-[1-[(1-Amino-1-oxopropan-2-yl)sulfinylmethyl]cyclopropyl]acetic acid
CID 65442155
2-[1-[(1-Amino-1-oxopropan-2-yl)sulfonylmethyl]cyclopropyl]acetic acid
CID 65442530
2-[1-[(3-Amino-2-methyl-3-oxopropyl)sulfonylmethyl]cyclopropyl]acetic acid
CID 65442731
2-[1-[(1-Amino-1-oxobutan-2-yl)sulfinylmethyl]cyclopropyl]acetic acid
CID 65442755
2-[1-[(1-Amino-1-oxobutan-2-yl)sulfonylmethyl]cyclopropyl]acetic acid
CID 65443519
2-[1-[(2-Amino-2-oxoethyl)sulfonylmethyl]cyclopropyl]acetic acid
CID 65444323
Methyl 2-[1-(3-methylsulfonylpropylsulfanylmethyl)cyclopropyl]acetate
CID 107775951
Methyl 2-[1-(2-propan-2-ylsulfonylethylsulfanylmethyl)cyclopropyl]acetate
CID 107775957
Methyl 2-[1-(2-ethylsulfonylethylsulfanylmethyl)cyclopropyl]acetate
CID 107775995

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetate (CID 107776322) is methyl 2-[1-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCCS(=O)(=O)CCC(N)=O)CC1.
What is the InChIKey of methyl 2-[1-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetate?
The InChIKey is DEULZSHSQMKPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S2/c1-18-11(15)8-12(3-4-12)9-19-5-7-20(16,17)6-2-10(13)14/h2-9H2,1H3,(H2,13,14).
What are the key properties of methyl 2-[1-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetate has a molecular weight of 323.44 g/mol, XLogP of 0.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).