propan-2-yl 2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carbonyl]amino]acetate

C20H21N3O6S — CID 56550970

About propan-2-yl 2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carbonyl]amino]acetate

propan-2-yl 2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carbonyl]amino]acetate (PubChem CID 56550970) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is propan-2-yl 2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carbonyl]amino]acetate
• PubChem CID: 56550970
• Molecular Formula: C20H21N3O6S
• Molecular Weight: 431.47 g/mol
• Exact Mass: 431.12
• IUPAC Name: propan-2-yl 2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carbonyl]amino]acetate
• SMILES: CC(C)OC(=O)CNC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H21N3O6S/c1-12(2)29-18(25)9-22-19(26)14-4-3-7-21-20(14)30-10-17(24)23-13-5-6-15-16(8-13)28-11-27-15/h3-8,12H,9-11H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: ZWOBFPSVUKWGMB-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 115.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.47
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carbonyl]amino]acetate?

The IUPAC name of propan-2-yl 2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carbonyl]amino]acetate (CID 56550970) is propan-2-yl 2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carbonyl]amino]acetate.

What is the SMILES notation for propan-2-yl 2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carbonyl]amino]acetate?

The canonical SMILES for propan-2-yl 2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carbonyl]amino]acetate is CC(C)OC(=O)CNC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2.

What is the InChIKey of propan-2-yl 2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carbonyl]amino]acetate?

The InChIKey is ZWOBFPSVUKWGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-12(2)29-18(25)9-22-19(26)14-4-3-7-21-20(14)30-10-17(24)23-13-5-6-15-16(8-13)28-11-27-15/h3-8,12H,9-11H2,1-2H3,(H,22,26)(H,23,24).

What are the key properties of propan-2-yl 2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carbonyl]amino]acetate?

propan-2-yl 2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carbonyl]amino]acetate has a molecular weight of 431.47 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carbonyl]amino]acetate is sourced from PubChem (CID 56550970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).