(2S)-2-[[2-(1-hydroxybutylidene)-3-oxocyclohexylidene]amino]propanoic acid

C13H19NO4 — CID 136904958

IUPAC(2S)-2-[[2-(1-hydroxybutylidene)-3-oxocyclohexylidene]amino]propanoic acid
SMILESCCCC(O)=C1C(=O)CCC/C1=N\[C@@H](C)C(=O)O
InChIInChI=1S/C13H19NO4/c1-3-5-10(15)12-9(6-4-7-11(12)16)14-8(2)13(17)18/h8,15H,3-7H2,1-2H3,(H,17,18)/b12-10?,14-9+/t8-/m0/s1
InChIKeyDIFUIQVGSNTCPB-VDUGKASUSA-N
MW253.30 g/mol
LogP2.27
Rot. Bonds4

About (2S)-2-[[2-(1-hydroxybutylidene)-3-oxocyclohexylidene]amino]propanoic acid

(2S)-2-[[2-(1-hydroxybutylidene)-3-oxocyclohexylidene]amino]propanoic acid (PubChem CID 136904958) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2S)-2-[[2-(1-hydroxybutylidene)-3-oxocyclohexylidene]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(1-hydroxybutylidene)-3-oxocyclohexylidene]amino]propanoic acid
PubChem CID136904958
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(2S)-2-[[2-(1-hydroxybutylidene)-3-oxocyclohexylidene]amino]propanoic acid
SMILESCCCC(O)=C1C(=O)CCC/C1=N\[C@@H](C)C(=O)O
InChIInChI=1S/C13H19NO4/c1-3-5-10(15)12-9(6-4-7-11(12)16)14-8(2)13(17)18/h8,15H,3-7H2,1-2H3,(H,17,18)/b12-10?,14-9+/t8-/m0/s1
InChIKeyDIFUIQVGSNTCPB-VDUGKASUSA-N
XLogP2.27
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.27
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'}

Analyze (2S)-2-[[2-(1-hydroxybutylidene)-3-oxocyclohexylidene]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-2-(1-hydroxybutylidene)-3-methyliminocyclohexan-1-one
CID 137186998
methyl 4-hydroxy-4-[2-(1-hydroxybutan-2-ylimino)-6-oxocyclohexylidene]butanoate
CID 135526441
(2S)-2-[[(2R)-2-butanoyl-3-oxocyclohexylidene]amino]propanoic acid
CID 7099296
(2Z)-2-(1-hydroxybutylidene)-3-(3-nitrophenyl)iminocyclohexan-1-one
CID 135951731
(2Z)-2-(1-hydroxybutylidene)-3-naphthalen-2-yliminocyclohexan-1-one
CID 171981957
(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-propan-2-yliminocyclohexan-1-one
CID 135472566
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-propan-2-yliminocyclohexan-1-one
CID 135526202
methyl 4-hydroxy-4-(2-oxo-6-phenyliminocyclohexylidene)butanoate
CID 135526421
2-[[2-(1-hydroxypropylidene)-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid
CID 137186986
(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]propylimino]cyclohexan-1-one
CID 135608855
methyl 7-(2,6-dioxocyclohexylidene)-7-hydroxyheptanoate
CID 11108350
5-(2-ethylsulfanylpropyl)-3-hexylimino-2-(1-hydroxybutylidene)cyclohexan-1-one
CID 135401801

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1-hydroxybutylidene)-3-oxocyclohexylidene]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(1-hydroxybutylidene)-3-oxocyclohexylidene]amino]propanoic acid (CID 136904958) is (2S)-2-[[2-(1-hydroxybutylidene)-3-oxocyclohexylidene]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(1-hydroxybutylidene)-3-oxocyclohexylidene]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(1-hydroxybutylidene)-3-oxocyclohexylidene]amino]propanoic acid is CCCC(O)=C1C(=O)CCC/C1=N\[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(1-hydroxybutylidene)-3-oxocyclohexylidene]amino]propanoic acid?
The InChIKey is DIFUIQVGSNTCPB-VDUGKASUSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-5-10(15)12-9(6-4-7-11(12)16)14-8(2)13(17)18/h8,15H,3-7H2,1-2H3,(H,17,18)/b12-10?,14-9+/t8-/m0/s1.
What are the key properties of (2S)-2-[[2-(1-hydroxybutylidene)-3-oxocyclohexylidene]amino]propanoic acid?
(2S)-2-[[2-(1-hydroxybutylidene)-3-oxocyclohexylidene]amino]propanoic acid has a molecular weight of 253.30 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1-hydroxybutylidene)-3-oxocyclohexylidene]amino]propanoic acid is sourced from PubChem (CID 136904958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).