2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoic acid

C18H27N3O5 — CID 164914078

IUPAC2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoic acid
SMILESC=C(CCNC(=O)Cn1nc(C(C)C)c(OCC(C)C)cc1=O)C(=O)O
InChIInChI=1S/C18H27N3O5/c1-11(2)10-26-14-8-16(23)21(20-17(14)12(3)4)9-15(22)19-7-6-13(5)18(24)25/h8,11-12H,5-7,9-10H2,1-4H3,(H,19,22)(H,24,25)
InChIKeyPSNRBYWOBXBAJM-UHFFFAOYSA-N
MW365.43 g/mol
LogP1.55
Rot. Bonds10

About 2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoic acid

2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoic acid (PubChem CID 164914078) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoic acid
PubChem CID164914078
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Name2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoic acid
SMILESC=C(CCNC(=O)Cn1nc(C(C)C)c(OCC(C)C)cc1=O)C(=O)O
InChIInChI=1S/C18H27N3O5/c1-11(2)10-26-14-8-16(23)21(20-17(14)12(3)4)9-15(22)19-7-6-13(5)18(24)25/h8,11-12H,5-7,9-10H2,1-4H3,(H,19,22)(H,24,25)
InChIKeyPSNRBYWOBXBAJM-UHFFFAOYSA-N
XLogP1.55
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylbut-3-enyl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide
CID 164914160
Methyl 2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoate
CID 164914167
Methyl 4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]pent-4-enoate
CID 164914241
N-(5-hydroxypent-1-en-2-yl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide
CID 164914293

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoic acid?
The IUPAC name of 2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoic acid (CID 164914078) is 2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for 2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoic acid?
The canonical SMILES for 2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoic acid is C=C(CCNC(=O)Cn1nc(C(C)C)c(OCC(C)C)cc1=O)C(=O)O.
What is the InChIKey of 2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoic acid?
The InChIKey is PSNRBYWOBXBAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-11(2)10-26-14-8-16(23)21(20-17(14)12(3)4)9-15(22)19-7-6-13(5)18(24)25/h8,11-12H,5-7,9-10H2,1-4H3,(H,19,22)(H,24,25).
What are the key properties of 2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoic acid?
2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoic acid has a molecular weight of 365.43 g/mol, XLogP of 1.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 164914078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).