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

C12H17N3O5 — CID 61137084

IUPAC(2S,3S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-3-7(2)11(12(19)20)13-9(17)6-15-10(18)5-4-8(16)14-15/h4-5,7,11H,3,6H2,1-2H3,(H,13,17)(H,14,16)(H,19,20)/t7-,11-/m0/s1
InChIKeyUJZDIOBIPNUYLU-CPCISQLKSA-N
MW283.28 g/mol
LogP-0.85
Rot. Bonds6

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

(2S,3S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylpentanoic acid (PubChem CID 61137084) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is (2S,3S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylpentanoic acid
PubChem CID61137084
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name(2S,3S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-3-7(2)11(12(19)20)13-9(17)6-15-10(18)5-4-8(16)14-15/h4-5,7,11H,3,6H2,1-2H3,(H,13,17)(H,14,16)(H,19,20)/t7-,11-/m0/s1
InChIKeyUJZDIOBIPNUYLU-CPCISQLKSA-N
XLogP-0.85
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
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,3S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylpentanoic acid (CID 61137084) is (2S,3S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylpentanoic acid?
The InChIKey is UJZDIOBIPNUYLU-CPCISQLKSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-3-7(2)11(12(19)20)13-9(17)6-15-10(18)5-4-8(16)14-15/h4-5,7,11H,3,6H2,1-2H3,(H,13,17)(H,14,16)(H,19,20)/t7-,11-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylpentanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 61137084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).