[2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoate

C19H28N2O4S — CID 3979481

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCC(C)CNC(=O)COC(=O)c1ccccc1SCC(=O)NCC(C)C
InChIInChI=1S/C19H28N2O4S/c1-13(2)9-20-17(22)11-25-19(24)15-7-5-6-8-16(15)26-12-18(23)21-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3,(H,20,22)(H,21,23)
InChIKeyNFSIEZYKDGGZDL-UHFFFAOYSA-N
MW380.51 g/mol
LogP2.48
Rot. Bonds10

About [2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoate

[2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 3979481) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID3979481
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCC(C)CNC(=O)COC(=O)c1ccccc1SCC(=O)NCC(C)C
InChIInChI=1S/C19H28N2O4S/c1-13(2)9-20-17(22)11-25-19(24)15-7-5-6-8-16(15)26-12-18(23)21-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3,(H,20,22)(H,21,23)
InChIKeyNFSIEZYKDGGZDL-UHFFFAOYSA-N
XLogP2.48
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoate (CID 3979481) is [2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoate is CC(C)CNC(=O)COC(=O)c1ccccc1SCC(=O)NCC(C)C.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is NFSIEZYKDGGZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-13(2)9-20-17(22)11-25-19(24)15-7-5-6-8-16(15)26-12-18(23)21-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3,(H,20,22)(H,21,23).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoate?
[2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 380.51 g/mol, XLogP of 2.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 3979481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).