[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate

C16H18N4O5 — CID 7675294

IUPAC[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCC(C)[C@H](OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)NC(N)=O
InChIInChI=1S/C16H18N4O5/c1-8(2)12(13(21)18-16(17)24)25-15(23)11-9-6-4-5-7-10(9)14(22)20(3)19-11/h4-8,12H,1-3H3,(H3,17,18,21,24)/t12-/m0/s1
InChIKeyXNIHDYGQENVFSC-LBPRGKRZSA-N
MW346.34 g/mol
LogP0.31
Rot. Bonds4

About [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 7675294) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID7675294
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCC(C)[C@H](OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)NC(N)=O
InChIInChI=1S/C16H18N4O5/c1-8(2)12(13(21)18-16(17)24)25-15(23)11-9-6-4-5-7-10(9)14(22)20(3)19-11/h4-8,12H,1-3H3,(H3,17,18,21,24)/t12-/m0/s1
InChIKeyXNIHDYGQENVFSC-LBPRGKRZSA-N
XLogP0.31
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2638807
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 3951152
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 4535670
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675259
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 8945814
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675307
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486412
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675303
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2087488
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7352355
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 98605513
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675335

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 7675294) is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate is CC(C)[C@H](OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)NC(N)=O.
What is the InChIKey of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is XNIHDYGQENVFSC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N4O5/c1-8(2)12(13(21)18-16(17)24)25-15(23)11-9-6-4-5-7-10(9)14(22)20(3)19-11/h4-8,12H,1-3H3,(H3,17,18,21,24)/t12-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 346.34 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7675294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).