(2S)-2-(pyridazin-3-ylmethylcarbamoylamino)butanedioic acid

C10H12N4O5 — CID 106897236

IUPAC(2S)-2-(pyridazin-3-ylmethylcarbamoylamino)butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)NCc1cccnn1)C(=O)O
InChIInChI=1S/C10H12N4O5/c15-8(16)4-7(9(17)18)13-10(19)11-5-6-2-1-3-12-14-6/h1-3,7H,4-5H2,(H,15,16)(H,17,18)(H2,11,13,19)/t7-/m0/s1
InChIKeyJJHFMBYCXADNRU-ZETCQYMHSA-N
MW268.23 g/mol
LogP-0.80
Rot. Bonds6

About (2S)-2-(pyridazin-3-ylmethylcarbamoylamino)butanedioic acid

(2S)-2-(pyridazin-3-ylmethylcarbamoylamino)butanedioic acid (PubChem CID 106897236) has the molecular formula C10H12N4O5 and a molecular weight of 268.23 g/mol. Its IUPAC name is (2S)-2-(pyridazin-3-ylmethylcarbamoylamino)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(pyridazin-3-ylmethylcarbamoylamino)butanedioic acid
PubChem CID106897236
Molecular FormulaC10H12N4O5
Molecular Weight268.23 g/mol
Exact Mass268.08
IUPAC Name(2S)-2-(pyridazin-3-ylmethylcarbamoylamino)butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)NCc1cccnn1)C(=O)O
InChIInChI=1S/C10H12N4O5/c15-8(16)4-7(9(17)18)13-10(19)11-5-6-2-1-3-12-14-6/h1-3,7H,4-5H2,(H,15,16)(H,17,18)(H2,11,13,19)/t7-/m0/s1
InChIKeyJJHFMBYCXADNRU-ZETCQYMHSA-N
XLogP-0.80
TPSA141.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)butanoic acid
CID 106897193
3-methyl-4-(pyridazin-3-ylmethylcarbamoylamino)butanoic acid
CID 106897084
1-benzyl-3-(pyridazin-3-ylmethyl)urea
CID 106831656
2-[[2-(pyridazin-3-ylmethylcarbamoylamino)acetyl]amino]acetic acid
CID 106897218
2-[(pyridazin-3-ylmethylcarbamoylamino)methyl]butanoic acid
CID 106897275
2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanedioic acid
CID 82874207
(2R)-4-amino-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107827478
(2S)-4-amino-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63719224
1-[(pyridazin-3-ylmethylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 106897054
2-methyl-3-(pyridazin-3-ylmethylamino)propanoic acid
CID 106895586
3-amino-3-phenyl-N-(pyridazin-3-ylmethyl)propanamide
CID 106896210
(2S)-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanedioic acid
CID 62309110

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(pyridazin-3-ylmethylcarbamoylamino)butanedioic acid?
The IUPAC name of (2S)-2-(pyridazin-3-ylmethylcarbamoylamino)butanedioic acid (CID 106897236) is (2S)-2-(pyridazin-3-ylmethylcarbamoylamino)butanedioic acid.
What is the SMILES notation for (2S)-2-(pyridazin-3-ylmethylcarbamoylamino)butanedioic acid?
The canonical SMILES for (2S)-2-(pyridazin-3-ylmethylcarbamoylamino)butanedioic acid is O=C(O)C[C@H](NC(=O)NCc1cccnn1)C(=O)O.
What is the InChIKey of (2S)-2-(pyridazin-3-ylmethylcarbamoylamino)butanedioic acid?
The InChIKey is JJHFMBYCXADNRU-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H12N4O5/c15-8(16)4-7(9(17)18)13-10(19)11-5-6-2-1-3-12-14-6/h1-3,7H,4-5H2,(H,15,16)(H,17,18)(H2,11,13,19)/t7-/m0/s1.
What are the key properties of (2S)-2-(pyridazin-3-ylmethylcarbamoylamino)butanedioic acid?
(2S)-2-(pyridazin-3-ylmethylcarbamoylamino)butanedioic acid has a molecular weight of 268.23 g/mol, XLogP of -0.80, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(pyridazin-3-ylmethylcarbamoylamino)butanedioic acid is sourced from PubChem (CID 106897236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).