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

C12H17N3O5 — CID 107144521

IUPAC(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-2-3-4-8(12(19)20)13-10(17)7-15-11(18)6-5-9(16)14-15/h5-6,8H,2-4,7H2,1H3,(H,13,17)(H,14,16)(H,19,20)/t8-/m0/s1
InChIKeyIKQUSBDBILAYQN-QMMMGPOBSA-N
MW283.28 g/mol
LogP-0.70
Rot. Bonds7

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

(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]hexanoic acid (PubChem CID 107144521) 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]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]hexanoic acid
PubChem CID107144521
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-2-3-4-8(12(19)20)13-10(17)7-15-11(18)6-5-9(16)14-15/h5-6,8H,2-4,7H2,1H3,(H,13,17)(H,14,16)(H,19,20)/t8-/m0/s1
InChIKeyIKQUSBDBILAYQN-QMMMGPOBSA-N
XLogP-0.70
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 ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]hexanoic acid (CID 107144521) is (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]hexanoic acid is CCCC[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]hexanoic acid?
The InChIKey is IKQUSBDBILAYQN-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-2-3-4-8(12(19)20)13-10(17)7-15-11(18)6-5-9(16)14-15/h5-6,8H,2-4,7H2,1H3,(H,13,17)(H,14,16)(H,19,20)/t8-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]hexanoic acid?
(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]hexanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.70, 7 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]hexanoic acid is sourced from PubChem (CID 107144521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).