[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate

C17H20N2O6S2 — CID 8665647

IUPAC[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1S[C@@H]1CCS(=O)(=O)C1)NC(=O)NC1CC1
InChIInChI=1S/C17H20N2O6S2/c20-15(19-17(22)18-11-5-6-11)9-25-16(21)13-3-1-2-4-14(13)26-12-7-8-27(23,24)10-12/h1-4,11-12H,5-10H2,(H2,18,19,20,22)/t12-/m1/s1
InChIKeyVRRFSXFCCJUUPA-GFCCVEGCSA-N
MW412.49 g/mol
LogP1.11
Rot. Bonds6

About [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate

[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate (PubChem CID 8665647) has the molecular formula C17H20N2O6S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
PubChem CID8665647
Molecular FormulaC17H20N2O6S2
Molecular Weight412.49 g/mol
Exact Mass412.08
IUPAC Name[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1S[C@@H]1CCS(=O)(=O)C1)NC(=O)NC1CC1
InChIInChI=1S/C17H20N2O6S2/c20-15(19-17(22)18-11-5-6-11)9-25-16(21)13-3-1-2-4-14(13)26-12-7-8-27(23,24)10-12/h1-4,11-12H,5-10H2,(H2,18,19,20,22)/t12-/m1/s1
InChIKeyVRRFSXFCCJUUPA-GFCCVEGCSA-N
XLogP1.11
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate with MolForge

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665412
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665688
benzyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665350
[2-(3-methylanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665399
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665664
cyanomethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665331
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-hydroxybenzoate
CID 7797585
2-phenylethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 51923856
N-cyclopentyl-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 40939084
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate
CID 8983827
naphthalen-1-ylmethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665444
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
CID 6601193

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The IUPAC name of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate (CID 8665647) is [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate.
What is the SMILES notation for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The canonical SMILES for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate is O=C(COC(=O)c1ccccc1S[C@@H]1CCS(=O)(=O)C1)NC(=O)NC1CC1.
What is the InChIKey of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The InChIKey is VRRFSXFCCJUUPA-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20N2O6S2/c20-15(19-17(22)18-11-5-6-11)9-25-16(21)13-3-1-2-4-14(13)26-12-7-8-27(23,24)10-12/h1-4,11-12H,5-10H2,(H2,18,19,20,22)/t12-/m1/s1.
What are the key properties of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate has a molecular weight of 412.49 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate is sourced from PubChem (CID 8665647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).