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

C12H17N3O5 — CID 61145075

IUPAC(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-12(2,3)10(11(19)20)13-8(17)6-15-9(18)5-4-7(16)14-15/h4-5,10H,6H2,1-3H3,(H,13,17)(H,14,16)(H,19,20)/t10-/m1/s1
InChIKeySXRSLCHGASPXSW-SNVBAGLBSA-N
MW283.28 g/mol
LogP-0.85
Rot. Bonds4

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

(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 61145075) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3-dimethylbutanoic acid
PubChem CID61145075
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-12(2,3)10(11(19)20)13-8(17)6-15-9(18)5-4-7(16)14-15/h4-5,10H,6H2,1-3H3,(H,13,17)(H,14,16)(H,19,20)/t10-/m1/s1
InChIKeySXRSLCHGASPXSW-SNVBAGLBSA-N
XLogP-0.85
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
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 (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

(2S)-3,3-dimethyl-2-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid
CID 166766189
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
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid
CID 43170800
3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]butanoic acid
CID 43172649
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylpentanoic acid
CID 43356405
methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylbutanoate
CID 43422667
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467397
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]butanoic acid
CID 43469221
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]hexanoic acid
CID 43469656
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3-dimethylbutanoic acid (CID 61145075) is (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is SXRSLCHGASPXSW-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-12(2,3)10(11(19)20)13-8(17)6-15-9(18)5-4-7(16)14-15/h4-5,10H,6H2,1-3H3,(H,13,17)(H,14,16)(H,19,20)/t10-/m1/s1.
What are the key properties of (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3-dimethylbutanoic acid?
(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61145075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).