2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(methylamino)propanoic acid

C12H22N2O4S — CID 63910335

IUPAC2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(methylamino)propanoic acid
SMILESCNC(CN(C)C1CCS(=O)(=O)C1)(C(=O)O)C1CC1
InChIInChI=1S/C12H22N2O4S/c1-13-12(11(15)16,9-3-4-9)8-14(2)10-5-6-19(17,18)7-10/h9-10,13H,3-8H2,1-2H3,(H,15,16)
InChIKeyFWYMWSUGSCPANE-UHFFFAOYSA-N
MW290.38 g/mol
LogP-0.44
Rot. Bonds6

About 2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(methylamino)propanoic acid

2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(methylamino)propanoic acid (PubChem CID 63910335) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is 2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(methylamino)propanoic acid
PubChem CID63910335
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Name2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(methylamino)propanoic acid
SMILESCNC(CN(C)C1CCS(=O)(=O)C1)(C(=O)O)C1CC1
InChIInChI=1S/C12H22N2O4S/c1-13-12(11(15)16,9-3-4-9)8-14(2)10-5-6-19(17,18)7-10/h9-10,13H,3-8H2,1-2H3,(H,15,16)
InChIKeyFWYMWSUGSCPANE-UHFFFAOYSA-N
XLogP-0.44
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(propan-2-ylamino)propanoic acid
CID 63909944
1-N-(1,1-dioxothiolan-3-yl)-1-N,2-N,2-trimethylpropane-1,2-diamine
CID 62846945
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
2-cyclopropyl-2-(methylamino)-3-[methyl-(2-methyloxolan-3-yl)amino]propanoic acid
CID 82743553
N'-(1,1-dioxothiolan-3-yl)-2,2-diethyl-N'-methylpropane-1,3-diamine
CID 62256858
5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ethyl-2-(ethylamino)pentanoic acid
CID 106805880
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpropanoic acid
CID 43648891
3-[cyclohexyl(ethyl)amino]-2-cyclopropyl-2-(methylamino)propanoic acid
CID 63906996
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid
CID 43648875
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821840
2-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]-2-methylpropanoic acid
CID 65265770

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(methylamino)propanoic acid?
The IUPAC name of 2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(methylamino)propanoic acid (CID 63910335) is 2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(methylamino)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(methylamino)propanoic acid?
The canonical SMILES for 2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(methylamino)propanoic acid is CNC(CN(C)C1CCS(=O)(=O)C1)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(methylamino)propanoic acid?
The InChIKey is FWYMWSUGSCPANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-13-12(11(15)16,9-3-4-9)8-14(2)10-5-6-19(17,18)7-10/h9-10,13H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(methylamino)propanoic acid?
2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(methylamino)propanoic acid has a molecular weight of 290.38 g/mol, XLogP of -0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(methylamino)propanoic acid is sourced from PubChem (CID 63910335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).