3-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]pentanoic acid

C12H17N3O5 — CID 81065297

IUPAC3-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)Cn1[nH]c(=O)ccc1=O)CC(=O)O
InChIInChI=1S/C12H17N3O5/c1-2-8(5-12(19)20)6-13-10(17)7-15-11(18)4-3-9(16)14-15/h3-4,8H,2,5-7H2,1H3,(H,13,17)(H,14,16)(H,19,20)
InChIKeyWBXFWZWDRMJTCB-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.85
Rot. Bonds7

About 3-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]pentanoic acid

3-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]pentanoic acid (PubChem CID 81065297) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 3-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]pentanoic acid
PubChem CID81065297
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name3-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)Cn1[nH]c(=O)ccc1=O)CC(=O)O
InChIInChI=1S/C12H17N3O5/c1-2-8(5-12(19)20)6-13-10(17)7-15-11(18)4-3-9(16)14-15/h3-4,8H,2,5-7H2,1H3,(H,13,17)(H,14,16)(H,19,20)
InChIKeyWBXFWZWDRMJTCB-UHFFFAOYSA-N
XLogP-0.85
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]pentanoic acid with MolForge

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Related Compounds

6-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]hexanoic acid
CID 43170012
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid
CID 43170139
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid
CID 43170362
4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]butanoic acid
CID 43170711
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-4-carboxylic acid
CID 43354127
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylpentanoic acid
CID 43356405
4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoic acid
CID 43359933
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoic acid
CID 43618794
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]pentanoic acid
CID 43630713
4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propan-2-ylamino]butanoic acid
CID 60826283
(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoic acid
CID 61136916
(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid
CID 61136938

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]pentanoic acid?
The IUPAC name of 3-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]pentanoic acid (CID 81065297) is 3-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]pentanoic acid is CCC(CNC(=O)Cn1[nH]c(=O)ccc1=O)CC(=O)O.
What is the InChIKey of 3-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]pentanoic acid?
The InChIKey is WBXFWZWDRMJTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-2-8(5-12(19)20)6-13-10(17)7-15-11(18)4-3-9(16)14-15/h3-4,8H,2,5-7H2,1H3,(H,13,17)(H,14,16)(H,19,20).
What are the key properties of 3-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]pentanoic acid?
3-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]pentanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 81065297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).