(2S)-4-methylsulfanyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid

C17H19N3O4S — CID 51048855

IUPAC(2S)-4-methylsulfanyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)Cn1nc(-c2ccccc2)ccc1=O)C(=O)O
InChIInChI=1S/C17H19N3O4S/c1-25-10-9-14(17(23)24)18-15(21)11-20-16(22)8-7-13(19-20)12-5-3-2-4-6-12/h2-8,14H,9-11H2,1H3,(H,18,21)(H,23,24)/t14-/m0/s1
InChIKeyZCVFMPJQBCLCTH-AWEZNQCLSA-N
MW361.42 g/mol
LogP1.23
Rot. Bonds8

About (2S)-4-methylsulfanyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid

(2S)-4-methylsulfanyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid (PubChem CID 51048855) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid
PubChem CID51048855
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name(2S)-4-methylsulfanyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)Cn1nc(-c2ccccc2)ccc1=O)C(=O)O
InChIInChI=1S/C17H19N3O4S/c1-25-10-9-14(17(23)24)18-15(21)11-20-16(22)8-7-13(19-20)12-5-3-2-4-6-12/h2-8,14H,9-11H2,1H3,(H,18,21)(H,23,24)/t14-/m0/s1
InChIKeyZCVFMPJQBCLCTH-AWEZNQCLSA-N
XLogP1.23
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid (CID 51048855) is (2S)-4-methylsulfanyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid is CSCC[C@H](NC(=O)Cn1nc(-c2ccccc2)ccc1=O)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid?
The InChIKey is ZCVFMPJQBCLCTH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-25-10-9-14(17(23)24)18-15(21)11-20-16(22)8-7-13(19-20)12-5-3-2-4-6-12/h2-8,14H,9-11H2,1H3,(H,18,21)(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid has a molecular weight of 361.42 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 51048855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).