methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-pentanoylamino]propanoate

C13H23NO5S — CID 39884771

IUPACmethyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-pentanoylamino]propanoate
SMILESCCCCC(=O)N(CCC(=O)OC)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H23NO5S/c1-3-4-5-12(15)14(8-6-13(16)19-2)11-7-9-20(17,18)10-11/h11H,3-10H2,1-2H3/t11-/m0/s1
InChIKeyXULDADUZTKZITH-NSHDSACASA-N
MW305.40 g/mol
LogP0.76
Rot. Bonds7

About methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-pentanoylamino]propanoate

methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-pentanoylamino]propanoate (PubChem CID 39884771) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-pentanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-pentanoylamino]propanoate
PubChem CID39884771
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Namemethyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-pentanoylamino]propanoate
SMILESCCCCC(=O)N(CCC(=O)OC)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H23NO5S/c1-3-4-5-12(15)14(8-6-13(16)19-2)11-7-9-20(17,18)10-11/h11H,3-10H2,1-2H3/t11-/m0/s1
InChIKeyXULDADUZTKZITH-NSHDSACASA-N
XLogP0.76
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoate
CID 110755941
5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
CID 60662219
N-butyl-3-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 60938487
methyl 3-[[2-(4-chlorophenyl)acetyl]-[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 39884789
methyl 3-[(1,1-dioxothiolan-3-yl)-(2-phenoxyacetyl)amino]propanoate
CID 43839701
methyl 3-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate
CID 39884758
N-butyl-3-(tert-butylamino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 60940286
methyl 2-[acetyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate
CID 39884592
methyl 3-[(1,1-dioxothiolan-3-yl)-[2-(2-methoxyphenyl)acetyl]amino]propanoate
CID 43839716
N-[(3S)-1,1-dioxothiolan-3-yl]-2-methoxy-N-propylacetamide
CID 95586858
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)acetamide;hydrochloride
CID 119682488
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-butyl-N-methylpropanamide
CID 113121639

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-pentanoylamino]propanoate?
The IUPAC name of methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-pentanoylamino]propanoate (CID 39884771) is methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-pentanoylamino]propanoate.
What is the SMILES notation for methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-pentanoylamino]propanoate?
The canonical SMILES for methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-pentanoylamino]propanoate is CCCCC(=O)N(CCC(=O)OC)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-pentanoylamino]propanoate?
The InChIKey is XULDADUZTKZITH-NSHDSACASA-N. The full InChI is InChI=1S/C13H23NO5S/c1-3-4-5-12(15)14(8-6-13(16)19-2)11-7-9-20(17,18)10-11/h11H,3-10H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-pentanoylamino]propanoate?
methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-pentanoylamino]propanoate has a molecular weight of 305.40 g/mol, XLogP of 0.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-pentanoylamino]propanoate is sourced from PubChem (CID 39884771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).