(2R)-2-[[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoic acid

C16H17Cl2N3O3 — CID 122050893

IUPAC(2R)-2-[[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoic acid
SMILESCc1ccc(-n2ncc(N[C@@H](C(=O)O)C(C)C)c(Cl)c2=O)cc1Cl
InChIInChI=1S/C16H17Cl2N3O3/c1-8(2)14(16(23)24)20-12-7-19-21(15(22)13(12)18)10-5-4-9(3)11(17)6-10/h4-8,14,20H,1-3H3,(H,23,24)/t14-/m1/s1
InChIKeyZLGCQPYQRYWZIV-CQSZACIVSA-N
MW370.24 g/mol
LogP3.37
Rot. Bonds5

About (2R)-2-[[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoic acid

(2R)-2-[[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoic acid (PubChem CID 122050893) has the molecular formula C16H17Cl2N3O3 and a molecular weight of 370.24 g/mol. Its IUPAC name is (2R)-2-[[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoic acid
PubChem CID122050893
Molecular FormulaC16H17Cl2N3O3
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Name(2R)-2-[[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoic acid
SMILESCc1ccc(-n2ncc(N[C@@H](C(=O)O)C(C)C)c(Cl)c2=O)cc1Cl
InChIInChI=1S/C16H17Cl2N3O3/c1-8(2)14(16(23)24)20-12-7-19-21(15(22)13(12)18)10-5-4-9(3)11(17)6-10/h4-8,14,20H,1-3H3,(H,23,24)/t14-/m1/s1
InChIKeyZLGCQPYQRYWZIV-CQSZACIVSA-N
XLogP3.37
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoic acid (CID 122050893) is (2R)-2-[[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoic acid is Cc1ccc(-n2ncc(N[C@@H](C(=O)O)C(C)C)c(Cl)c2=O)cc1Cl.
What is the InChIKey of (2R)-2-[[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoic acid?
The InChIKey is ZLGCQPYQRYWZIV-CQSZACIVSA-N. The full InChI is InChI=1S/C16H17Cl2N3O3/c1-8(2)14(16(23)24)20-12-7-19-21(15(22)13(12)18)10-5-4-9(3)11(17)6-10/h4-8,14,20H,1-3H3,(H,23,24)/t14-/m1/s1.
What are the key properties of (2R)-2-[[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoic acid?
(2R)-2-[[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoic acid has a molecular weight of 370.24 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 122050893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).