propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate

C21H26ClN3O6S — CID 38714639

IUPACpropan-2-yl (3R)-3-(2-chlorophenyl)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate
SMILESCC(C)OC(=O)C[C@@H](NC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)c1ccccc1Cl
InChIInChI=1S/C21H26ClN3O6S/c1-13(2)31-20(27)11-18(15-5-3-4-6-16(15)22)23-21(28)17-7-8-19(26)25(24-17)14-9-10-32(29,30)12-14/h3-6,13-14,18H,7-12H2,1-2H3,(H,23,28)/t14-,18-/m1/s1
InChIKeyMZTKPHCAHNULKX-RDTXWAMCSA-N
MW483.97 g/mol
LogP2.00
Rot. Bonds7

About propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate

propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate (PubChem CID 38714639) has the molecular formula C21H26ClN3O6S and a molecular weight of 483.97 g/mol. Its IUPAC name is propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (3R)-3-(2-chlorophenyl)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate
PubChem CID38714639
Molecular FormulaC21H26ClN3O6S
Molecular Weight483.97 g/mol
Exact Mass483.12
IUPAC Namepropan-2-yl (3R)-3-(2-chlorophenyl)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate
SMILESCC(C)OC(=O)C[C@@H](NC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)c1ccccc1Cl
InChIInChI=1S/C21H26ClN3O6S/c1-13(2)31-20(27)11-18(15-5-3-4-6-16(15)22)23-21(28)17-7-8-19(26)25(24-17)14-9-10-32(29,30)12-14/h3-6,13-14,18H,7-12H2,1-2H3,(H,23,28)/t14-,18-/m1/s1
InChIKeyMZTKPHCAHNULKX-RDTXWAMCSA-N
XLogP2.00
TPSA122.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.97
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate?
The IUPAC name of propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate (CID 38714639) is propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate.
What is the SMILES notation for propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate?
The canonical SMILES for propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate is CC(C)OC(=O)C[C@@H](NC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)c1ccccc1Cl.
What is the InChIKey of propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate?
The InChIKey is MZTKPHCAHNULKX-RDTXWAMCSA-N. The full InChI is InChI=1S/C21H26ClN3O6S/c1-13(2)31-20(27)11-18(15-5-3-4-6-16(15)22)23-21(28)17-7-8-19(26)25(24-17)14-9-10-32(29,30)12-14/h3-6,13-14,18H,7-12H2,1-2H3,(H,23,28)/t14-,18-/m1/s1.
What are the key properties of propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate?
propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate has a molecular weight of 483.97 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 38714639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).