2-[(pyridazin-3-ylmethylcarbamoylamino)methyl]butanoic acid

C11H16N4O3 — CID 106897275

IUPAC2-[(pyridazin-3-ylmethylcarbamoylamino)methyl]butanoic acid
SMILESCCC(CNC(=O)NCc1cccnn1)C(=O)O
InChIInChI=1S/C11H16N4O3/c1-2-8(10(16)17)6-12-11(18)13-7-9-4-3-5-14-15-9/h3-5,8H,2,6-7H2,1H3,(H,16,17)(H2,12,13,18)
InChIKeyPNLZEUCJYSKQQK-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.39
Rot. Bonds6

About 2-[(pyridazin-3-ylmethylcarbamoylamino)methyl]butanoic acid

2-[(pyridazin-3-ylmethylcarbamoylamino)methyl]butanoic acid (PubChem CID 106897275) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[(pyridazin-3-ylmethylcarbamoylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(pyridazin-3-ylmethylcarbamoylamino)methyl]butanoic acid
PubChem CID106897275
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name2-[(pyridazin-3-ylmethylcarbamoylamino)methyl]butanoic acid
SMILESCCC(CNC(=O)NCc1cccnn1)C(=O)O
InChIInChI=1S/C11H16N4O3/c1-2-8(10(16)17)6-12-11(18)13-7-9-4-3-5-14-15-9/h3-5,8H,2,6-7H2,1H3,(H,16,17)(H2,12,13,18)
InChIKeyPNLZEUCJYSKQQK-UHFFFAOYSA-N
XLogP0.39
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-(pyridazin-3-ylmethylcarbamoylamino)butanoic acid
CID 106897084
2-[(pyridin-3-ylmethylcarbamoylamino)methyl]butanoic acid
CID 65218846
1-benzyl-3-(pyridazin-3-ylmethyl)urea
CID 106831656
(2S)-3-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)butanoic acid
CID 106897193
2-[(1,2-oxazol-3-ylmethylcarbamoylamino)methyl]butanoic acid
CID 81177239
(2S)-2-(pyridazin-3-ylmethylcarbamoylamino)butanedioic acid
CID 106897236
1-[(pyridazin-3-ylmethylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 106897054
2-[[2-(pyridazin-3-ylmethylcarbamoylamino)acetyl]amino]acetic acid
CID 106897218
2-methyl-3-(pyridazin-3-ylmethylamino)propanoic acid
CID 106895586
2-[(furan-2-ylmethylcarbamoylamino)methyl]butanoic acid
CID 65217978
(2R)-2-amino-N-(pyridazin-3-ylmethyl)pentanamide
CID 107570944
1-(pyridazin-3-ylmethyl)-3-[(4-trimethylsilylphenyl)methyl]urea
CID 122154804

Frequently Asked Questions

What is the IUPAC name of 2-[(pyridazin-3-ylmethylcarbamoylamino)methyl]butanoic acid?
The IUPAC name of 2-[(pyridazin-3-ylmethylcarbamoylamino)methyl]butanoic acid (CID 106897275) is 2-[(pyridazin-3-ylmethylcarbamoylamino)methyl]butanoic acid.
What is the SMILES notation for 2-[(pyridazin-3-ylmethylcarbamoylamino)methyl]butanoic acid?
The canonical SMILES for 2-[(pyridazin-3-ylmethylcarbamoylamino)methyl]butanoic acid is CCC(CNC(=O)NCc1cccnn1)C(=O)O.
What is the InChIKey of 2-[(pyridazin-3-ylmethylcarbamoylamino)methyl]butanoic acid?
The InChIKey is PNLZEUCJYSKQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-2-8(10(16)17)6-12-11(18)13-7-9-4-3-5-14-15-9/h3-5,8H,2,6-7H2,1H3,(H,16,17)(H2,12,13,18).
What are the key properties of 2-[(pyridazin-3-ylmethylcarbamoylamino)methyl]butanoic acid?
2-[(pyridazin-3-ylmethylcarbamoylamino)methyl]butanoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(pyridazin-3-ylmethylcarbamoylamino)methyl]butanoic acid is sourced from PubChem (CID 106897275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).