[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate

C19H21NO7S — CID 8857964

IUPAC[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc(COc2ccccc2)o1)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H21NO7S/c1-13(18(21)20-14-9-10-28(23,24)12-14)26-19(22)17-8-7-16(27-17)11-25-15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,20,21)/t13-,14+/m0/s1
InChIKeyGRQWUAXPDGZCJG-UONOGXRCSA-N
MW407.44 g/mol
LogP1.71
Rot. Bonds7

About [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate

[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate (PubChem CID 8857964) has the molecular formula C19H21NO7S and a molecular weight of 407.44 g/mol. Its IUPAC name is [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
PubChem CID8857964
Molecular FormulaC19H21NO7S
Molecular Weight407.44 g/mol
Exact Mass407.10
IUPAC Name[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc(COc2ccccc2)o1)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H21NO7S/c1-13(18(21)20-14-9-10-28(23,24)12-14)26-19(22)17-8-7-16(27-17)11-25-15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,20,21)/t13-,14+/m0/s1
InChIKeyGRQWUAXPDGZCJG-UONOGXRCSA-N
XLogP1.71
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate?
The IUPAC name of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate (CID 8857964) is [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate.
What is the SMILES notation for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate?
The canonical SMILES for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate is C[C@H](OC(=O)c1ccc(COc2ccccc2)o1)C(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate?
The InChIKey is GRQWUAXPDGZCJG-UONOGXRCSA-N. The full InChI is InChI=1S/C19H21NO7S/c1-13(18(21)20-14-9-10-28(23,24)12-14)26-19(22)17-8-7-16(27-17)11-25-15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,20,21)/t13-,14+/m0/s1.
What are the key properties of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate?
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate has a molecular weight of 407.44 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate is sourced from PubChem (CID 8857964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).