[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate

C18H21N3O6S — CID 40664574

IUPAC[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCCN(C(=O)[C@@H](C)OC(=O)c1n[nH]c(=O)c2ccccc12)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H21N3O6S/c1-3-21(12-8-9-28(25,26)10-12)17(23)11(2)27-18(24)15-13-6-4-5-7-14(13)16(22)20-19-15/h4-7,11-12H,3,8-10H2,1-2H3,(H,20,22)/t11-,12-/m1/s1
InChIKeySCTVMOJKJZWSIX-VXGBXAGGSA-N
MW407.45 g/mol
LogP0.50
Rot. Bonds5

About [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate

[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 40664574) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID40664574
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Name[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCCN(C(=O)[C@@H](C)OC(=O)c1n[nH]c(=O)c2ccccc12)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H21N3O6S/c1-3-21(12-8-9-28(25,26)10-12)17(23)11(2)27-18(24)15-13-6-4-5-7-14(13)16(22)20-19-15/h4-7,11-12H,3,8-10H2,1-2H3,(H,20,22)/t11-,12-/m1/s1
InChIKeySCTVMOJKJZWSIX-VXGBXAGGSA-N
XLogP0.50
TPSA126.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 9382456
[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 55416793
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735854
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 25327574
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
CID 45354407
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7853627
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251403
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 46619649
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 25354455
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46625274
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 46629454
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
CID 46622820

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate (CID 40664574) is [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate is CCN(C(=O)[C@@H](C)OC(=O)c1n[nH]c(=O)c2ccccc12)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is SCTVMOJKJZWSIX-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-3-21(12-8-9-28(25,26)10-12)17(23)11(2)27-18(24)15-13-6-4-5-7-14(13)16(22)20-19-15/h4-7,11-12H,3,8-10H2,1-2H3,(H,20,22)/t11-,12-/m1/s1.
What are the key properties of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 40664574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).