[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate

C20H18N2O6 — CID 40819182

IUPAC[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate
SMILESC[C@@H](OC(=O)[C@H]1Cc2ccccc2C(=O)O1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C20H18N2O6/c1-11(18(24)22-14-8-6-12(7-9-14)17(21)23)27-20(26)16-10-13-4-2-3-5-15(13)19(25)28-16/h2-9,11,16H,10H2,1H3,(H2,21,23)(H,22,24)/t11-,16-/m1/s1
InChIKeyGHDJEPSUPRMRKN-BDJLRTHQSA-N
MW382.37 g/mol
LogP1.44
Rot. Bonds5

About [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate

[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate (PubChem CID 40819182) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate
PubChem CID40819182
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate
SMILESC[C@@H](OC(=O)[C@H]1Cc2ccccc2C(=O)O1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C20H18N2O6/c1-11(18(24)22-14-8-6-12(7-9-14)17(21)23)27-20(26)16-10-13-4-2-3-5-15(13)19(25)28-16/h2-9,11,16H,10H2,1H3,(H2,21,23)(H,22,24)/t11-,16-/m1/s1
InChIKeyGHDJEPSUPRMRKN-BDJLRTHQSA-N
XLogP1.44
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The IUPAC name of [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate (CID 40819182) is [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate.
What is the SMILES notation for [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The canonical SMILES for [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate is C[C@@H](OC(=O)[C@H]1Cc2ccccc2C(=O)O1)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The InChIKey is GHDJEPSUPRMRKN-BDJLRTHQSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-11(18(24)22-14-8-6-12(7-9-14)17(21)23)27-20(26)16-10-13-4-2-3-5-15(13)19(25)28-16/h2-9,11,16H,10H2,1H3,(H2,21,23)(H,22,24)/t11-,16-/m1/s1.
What are the key properties of [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate?
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate has a molecular weight of 382.37 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate is sourced from PubChem (CID 40819182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).