2-[[2-(1-hydroxypropylidene)-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid

C18H21NO4 — CID 137186986

IUPAC2-[[2-(1-hydroxypropylidene)-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid
SMILESCCC(O)=C1C(=O)CC(c2ccccc2)C/C1=N\C(C)C(=O)O
InChIInChI=1S/C18H21NO4/c1-3-15(20)17-14(19-11(2)18(22)23)9-13(10-16(17)21)12-7-5-4-6-8-12/h4-8,11,13,20H,3,9-10H2,1-2H3,(H,22,23)/b17-15?,19-14+
InChIKeyZEBVYDKKKBBWPG-LVMDTKJSSA-N
MW315.37 g/mol
LogP3.27
Rot. Bonds4

About 2-[[2-(1-hydroxypropylidene)-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid

2-[[2-(1-hydroxypropylidene)-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid (PubChem CID 137186986) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[[2-(1-hydroxypropylidene)-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(1-hydroxypropylidene)-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid
PubChem CID137186986
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name2-[[2-(1-hydroxypropylidene)-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid
SMILESCCC(O)=C1C(=O)CC(c2ccccc2)C/C1=N\C(C)C(=O)O
InChIInChI=1S/C18H21NO4/c1-3-15(20)17-14(19-11(2)18(22)23)9-13(10-16(17)21)12-7-5-4-6-8-12/h4-8,11,13,20H,3,9-10H2,1-2H3,(H,22,23)/b17-15?,19-14+
InChIKeyZEBVYDKKKBBWPG-LVMDTKJSSA-N
XLogP3.27
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-hydroxypropylidene)-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid?
The IUPAC name of 2-[[2-(1-hydroxypropylidene)-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid (CID 137186986) is 2-[[2-(1-hydroxypropylidene)-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid.
What is the SMILES notation for 2-[[2-(1-hydroxypropylidene)-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid?
The canonical SMILES for 2-[[2-(1-hydroxypropylidene)-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid is CCC(O)=C1C(=O)CC(c2ccccc2)C/C1=N\C(C)C(=O)O.
What is the InChIKey of 2-[[2-(1-hydroxypropylidene)-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid?
The InChIKey is ZEBVYDKKKBBWPG-LVMDTKJSSA-N. The full InChI is InChI=1S/C18H21NO4/c1-3-15(20)17-14(19-11(2)18(22)23)9-13(10-16(17)21)12-7-5-4-6-8-12/h4-8,11,13,20H,3,9-10H2,1-2H3,(H,22,23)/b17-15?,19-14+.
What are the key properties of 2-[[2-(1-hydroxypropylidene)-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid?
2-[[2-(1-hydroxypropylidene)-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid has a molecular weight of 315.37 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-hydroxypropylidene)-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid is sourced from PubChem (CID 137186986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).