5-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoic acid

C12H17N3O5 — CID 104681893

IUPAC5-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-8(12(19)20)3-2-6-13-10(17)7-15-11(18)5-4-9(16)14-15/h4-5,8H,2-3,6-7H2,1H3,(H,13,17)(H,14,16)(H,19,20)
InChIKeyDVIVAPRQKMUJAD-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.85
Rot. Bonds7

About 5-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoic acid

5-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoic acid (PubChem CID 104681893) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 5-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoic acid
PubChem CID104681893
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name5-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-8(12(19)20)3-2-6-13-10(17)7-15-11(18)5-4-9(16)14-15/h4-5,8H,2-3,6-7H2,1H3,(H,13,17)(H,14,16)(H,19,20)
InChIKeyDVIVAPRQKMUJAD-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-but-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 89952808
1-[2-[[2-(But-2-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 123389200
1-[(2S)-2-[[(2S)-2-[[(E)-but-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 126629994
(3S)-2-amino-1-[(2S)-2-[[(2S)-2-[[(E)-but-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 132023694
(3S)-1-[(2S)-2-[[(2S)-2-(but-2-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 173672552
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
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-3-carboxylic acid
CID 43355778
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylpentanoic acid
CID 43356405
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoic acid
CID 43618794
(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid
CID 61136938
(2S,3S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylpentanoic acid
CID 61137084

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoic acid?
The IUPAC name of 5-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoic acid (CID 104681893) is 5-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoic acid is CC(CCCNC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O.
What is the InChIKey of 5-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoic acid?
The InChIKey is DVIVAPRQKMUJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-8(12(19)20)3-2-6-13-10(17)7-15-11(18)5-4-9(16)14-15/h4-5,8H,2-3,6-7H2,1H3,(H,13,17)(H,14,16)(H,19,20).
What are the key properties of 5-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoic acid?
5-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoic 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 5-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 104681893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).