tert-butyl (2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoate

C13H19N3O5 — CID 80999893

IUPACtert-butyl (2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoate
SMILESC[C@@H](NC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19N3O5/c1-8(12(20)21-13(2,3)4)14-10(18)7-16-11(19)6-5-9(17)15-16/h5-6,8H,7H2,1-4H3,(H,14,18)(H,15,17)/t8-/m1/s1
InChIKeyUERKWNGAZVOLAI-MRVPVSSYSA-N
MW297.31 g/mol
LogP-0.62
Rot. Bonds4

About tert-butyl (2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoate

tert-butyl (2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoate (PubChem CID 80999893) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoate
PubChem CID80999893
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Nametert-butyl (2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoate
SMILESC[C@@H](NC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19N3O5/c1-8(12(20)21-13(2,3)4)14-10(18)7-16-11(19)6-5-9(17)15-16/h5-6,8H,7H2,1-4H3,(H,14,18)(H,15,17)/t8-/m1/s1
InChIKeyUERKWNGAZVOLAI-MRVPVSSYSA-N
XLogP-0.62
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoate with MolForge

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Related Compounds

2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-hydroxybutanoic acid
CID 43353579
tert-butyl 2-(3,6-dioxo-1H-pyridazin-2-yl)propanoate
CID 66337564
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-prop-2-ynylacetamide
CID 78908191
tert-butyl (2R)-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]propanoate
CID 81003471
tert-butyl (2S)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]propanoate
CID 87732284
tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 137320750
tert-butyl (2R)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoate
CID 80999539
tert-butyl (2R)-2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate
CID 81004061
tert-butyl (2R)-2-[[2-(4-methylphenoxy)acetyl]amino]propanoate
CID 80998582
tert-butyl (2R)-2-(3,4,4-trimethylpentanoylamino)propanoate
CID 81003612
tert-butyl 2-[[2-(3-carbamoylindazol-1-yl)acetyl]amino]propanoate
CID 130300102
tert-butyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]propanoate
CID 103890672

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoate?
The IUPAC name of tert-butyl (2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoate (CID 80999893) is tert-butyl (2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoate is C[C@@H](NC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoate?
The InChIKey is UERKWNGAZVOLAI-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-8(12(20)21-13(2,3)4)14-10(18)7-16-11(19)6-5-9(17)15-16/h5-6,8H,7H2,1-4H3,(H,14,18)(H,15,17)/t8-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoate?
tert-butyl (2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoate has a molecular weight of 297.31 g/mol, XLogP of -0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoate is sourced from PubChem (CID 80999893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).