methyl 2-[1-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylmethyl]cyclopropyl]acetate

C13H22N2O4S — CID 107775883

IUPACmethyl 2-[1-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCC(=O)NC(=O)NC(C)C)CC1
InChIInChI=1S/C13H22N2O4S/c1-9(2)14-12(18)15-10(16)7-20-8-13(4-5-13)6-11(17)19-3/h9H,4-8H2,1-3H3,(H2,14,15,16,18)
InChIKeySFKWDHUCMSMDGF-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.30
Rot. Bonds7

About methyl 2-[1-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107775883) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is methyl 2-[1-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylmethyl]cyclopropyl]acetate
PubChem CID107775883
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Namemethyl 2-[1-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCC(=O)NC(=O)NC(C)C)CC1
InChIInChI=1S/C13H22N2O4S/c1-9(2)14-12(18)15-10(16)7-20-8-13(4-5-13)6-11(17)19-3/h9H,4-8H2,1-3H3,(H2,14,15,16,18)
InChIKeySFKWDHUCMSMDGF-UHFFFAOYSA-N
XLogP1.30
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylmethyl]cyclopropyl]acetate (CID 107775883) is methyl 2-[1-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCC(=O)NC(=O)NC(C)C)CC1.
What is the InChIKey of methyl 2-[1-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is SFKWDHUCMSMDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-9(2)14-12(18)15-10(16)7-20-8-13(4-5-13)6-11(17)19-3/h9H,4-8H2,1-3H3,(H2,14,15,16,18).
What are the key properties of methyl 2-[1-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 302.40 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107775883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).