(2S)-3-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)butanoic acid

C11H16N4O3 — CID 106897193

IUPAC(2S)-3-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)butanoic acid
SMILESCC(C)[C@H](NC(=O)NCc1cccnn1)C(=O)O
InChIInChI=1S/C11H16N4O3/c1-7(2)9(10(16)17)14-11(18)12-6-8-4-3-5-13-15-8/h3-5,7,9H,6H2,1-2H3,(H,16,17)(H2,12,14,18)/t9-/m0/s1
InChIKeyAHEVEQMKKBAPKA-VIFPVBQESA-N
MW252.27 g/mol
LogP0.38
Rot. Bonds5

About (2S)-3-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)butanoic acid

(2S)-3-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)butanoic acid (PubChem CID 106897193) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2S)-3-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)butanoic acid
PubChem CID106897193
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name(2S)-3-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)butanoic acid
SMILESCC(C)[C@H](NC(=O)NCc1cccnn1)C(=O)O
InChIInChI=1S/C11H16N4O3/c1-7(2)9(10(16)17)14-11(18)12-6-8-4-3-5-13-15-8/h3-5,7,9H,6H2,1-2H3,(H,16,17)(H2,12,14,18)/t9-/m0/s1
InChIKeyAHEVEQMKKBAPKA-VIFPVBQESA-N
XLogP0.38
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-3-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(pyridazin-3-ylmethylcarbamoylamino)butanedioic acid
CID 106897236
3-methyl-4-(pyridazin-3-ylmethylcarbamoylamino)butanoic acid
CID 106897084
2-[(pyridazin-3-ylmethylcarbamoylamino)methyl]butanoic acid
CID 106897275
1-benzyl-3-(pyridazin-3-ylmethyl)urea
CID 106831656
(2S)-2-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 82749098
2-chloro-N-(pyridazin-3-ylmethyl)propanamide
CID 106895464
(2S)-3-methyl-2-(1,3-thiazol-2-ylmethylcarbamoylamino)butanoic acid
CID 54963020
3-methyl-2-(pyridin-2-ylmethylcarbamoylamino)pentanoic acid
CID 3373459
(2R)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 79010182
(2S)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 55038019
3-methyl-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]butanoic acid
CID 55139744
(2R)-3-methyl-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]butanoic acid
CID 79010063

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)butanoic acid (CID 106897193) is (2S)-3-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)butanoic acid is CC(C)[C@H](NC(=O)NCc1cccnn1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is AHEVEQMKKBAPKA-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16N4O3/c1-7(2)9(10(16)17)14-11(18)12-6-8-4-3-5-13-15-8/h3-5,7,9H,6H2,1-2H3,(H,16,17)(H2,12,14,18)/t9-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)butanoic acid?
(2S)-3-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 106897193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).