[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

C22H23N3O4 — CID 2534802

IUPAC[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)n1nc(C(=O)OCC(=O)N[C@@H](C)c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C22H23N3O4/c1-14(2)25-21(27)18-12-8-7-11-17(18)20(24-25)22(28)29-13-19(26)23-15(3)16-9-5-4-6-10-16/h4-12,14-15H,13H2,1-3H3,(H,23,26)/t15-/m0/s1
InChIKeyLFWAEQCPHDLNLQ-HNNXBMFYSA-N
MW393.44 g/mol
LogP3.01
Rot. Bonds6

About [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (PubChem CID 2534802) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
PubChem CID2534802
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)n1nc(C(=O)OCC(=O)N[C@@H](C)c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C22H23N3O4/c1-14(2)25-21(27)18-12-8-7-11-17(18)20(24-25)22(28)29-13-19(26)23-15(3)16-9-5-4-6-10-16/h4-12,14-15H,13H2,1-3H3,(H,23,26)/t15-/m0/s1
InChIKeyLFWAEQCPHDLNLQ-HNNXBMFYSA-N
XLogP3.01
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(4-hydroxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46648248
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46795320
(3,3-dimethyl-2-oxobutyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3641135
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55357347
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3634669
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325445
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3954046
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3285548
[2-(furan-2-carbonylamino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55459122
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55384607
[2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534747
[2-oxo-2-(3-sulfamoylanilino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325149

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (CID 2534802) is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is CC(C)n1nc(C(=O)OCC(=O)N[C@@H](C)c2ccccc2)c2ccccc2c1=O.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The InChIKey is LFWAEQCPHDLNLQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-14(2)25-21(27)18-12-8-7-11-17(18)20(24-25)22(28)29-13-19(26)23-15(3)16-9-5-4-6-10-16/h4-12,14-15H,13H2,1-3H3,(H,23,26)/t15-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is sourced from PubChem (CID 2534802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).