propan-2-yl 2-[[[(2Z,4E)-3-formyl-4-hydroxy-2-methyl-5-(methylideneamino)hexa-2,4-dienoxy]-phenoxyphosphoryl]amino]acetate

C20H27N2O7P — CID 168931345

IUPACpropan-2-yl 2-[[[(2Z,4E)-3-formyl-4-hydroxy-2-methyl-5-(methylideneamino)hexa-2,4-dienoxy]-phenoxyphosphoryl]amino]acetate
SMILESC=N/C(C)=C(O)\C(C=O)=C(/C)COP(=O)(NCC(=O)OC(C)C)Oc1ccccc1
InChIInChI=1S/C20H27N2O7P/c1-14(2)28-19(24)11-22-30(26,29-17-9-7-6-8-10-17)27-13-15(3)18(12-23)20(25)16(4)21-5/h6-10,12,14,25H,5,11,13H2,1-4H3,(H,22,26)/b18-15+,20-16+
InChIKeyCVOWLCXBFOKCNE-GRKJIKSTSA-N
MW438.42 g/mol
LogP3.74
Rot. Bonds12

About propan-2-yl 2-[[[(2Z,4E)-3-formyl-4-hydroxy-2-methyl-5-(methylideneamino)hexa-2,4-dienoxy]-phenoxyphosphoryl]amino]acetate

propan-2-yl 2-[[[(2Z,4E)-3-formyl-4-hydroxy-2-methyl-5-(methylideneamino)hexa-2,4-dienoxy]-phenoxyphosphoryl]amino]acetate (PubChem CID 168931345) has the molecular formula C20H27N2O7P and a molecular weight of 438.42 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2Z,4E)-3-formyl-4-hydroxy-2-methyl-5-(methylideneamino)hexa-2,4-dienoxy]-phenoxyphosphoryl]amino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[[(2Z,4E)-3-formyl-4-hydroxy-2-methyl-5-(methylideneamino)hexa-2,4-dienoxy]-phenoxyphosphoryl]amino]acetate
PubChem CID168931345
Molecular FormulaC20H27N2O7P
Molecular Weight438.42 g/mol
Exact Mass438.16
IUPAC Namepropan-2-yl 2-[[[(2Z,4E)-3-formyl-4-hydroxy-2-methyl-5-(methylideneamino)hexa-2,4-dienoxy]-phenoxyphosphoryl]amino]acetate
SMILESC=N/C(C)=C(O)\C(C=O)=C(/C)COP(=O)(NCC(=O)OC(C)C)Oc1ccccc1
InChIInChI=1S/C20H27N2O7P/c1-14(2)28-19(24)11-22-30(26,29-17-9-7-6-8-10-17)27-13-15(3)18(12-23)20(25)16(4)21-5/h6-10,12,14,25H,5,11,13H2,1-4H3,(H,22,26)/b18-15+,20-16+
InChIKeyCVOWLCXBFOKCNE-GRKJIKSTSA-N
XLogP3.74
TPSA123.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethane;propan-2-yl 2-[[methoxy(phenoxy)phosphoryl]amino]acetate
CID 162736864
N-(2-oxo-2-propan-2-yloxyethyl)-phenoxyphosphonamidic acid
CID 147905510
ethane;N-(2-oxo-2-propan-2-yloxyethyl)-phenoxyphosphonamidic acid
CID 162736895
propan-2-yl 2-[[2-methylsulfanylethyl(phenoxy)phosphoryl]amino]acetate
CID 123690303
methyl 3-bromo-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]-phenoxyphosphoryl]oxybenzoate
CID 145200669
ethyl 2-(diphenoxyphosphorylamino)acetate
CID 23242085
propan-2-yl 2-[(1,1-difluoro-2-methylpropyl)-phenoxyphosphoryl]oxyacetate
CID 169218831
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
propan-2-yl 2-[[chloro(phenylmethoxy)phosphoryl]amino]acetate
CID 145372538
propane-2,2-diol;propan-2-yl 2-[[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butoxy]-phenoxyphosphoryl]amino]acetate
CID 177364816
propan-2-yl 2-(dimethylphosphorylamino)acetate
CID 130330346
propan-2-yl 2-[[2-methylpropoxy(phenoxy)phosphoryl]amino]propanoate
CID 164823812

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(2Z,4E)-3-formyl-4-hydroxy-2-methyl-5-(methylideneamino)hexa-2,4-dienoxy]-phenoxyphosphoryl]amino]acetate?
The IUPAC name of propan-2-yl 2-[[[(2Z,4E)-3-formyl-4-hydroxy-2-methyl-5-(methylideneamino)hexa-2,4-dienoxy]-phenoxyphosphoryl]amino]acetate (CID 168931345) is propan-2-yl 2-[[[(2Z,4E)-3-formyl-4-hydroxy-2-methyl-5-(methylideneamino)hexa-2,4-dienoxy]-phenoxyphosphoryl]amino]acetate.
What is the SMILES notation for propan-2-yl 2-[[[(2Z,4E)-3-formyl-4-hydroxy-2-methyl-5-(methylideneamino)hexa-2,4-dienoxy]-phenoxyphosphoryl]amino]acetate?
The canonical SMILES for propan-2-yl 2-[[[(2Z,4E)-3-formyl-4-hydroxy-2-methyl-5-(methylideneamino)hexa-2,4-dienoxy]-phenoxyphosphoryl]amino]acetate is C=N/C(C)=C(O)\C(C=O)=C(/C)COP(=O)(NCC(=O)OC(C)C)Oc1ccccc1.
What is the InChIKey of propan-2-yl 2-[[[(2Z,4E)-3-formyl-4-hydroxy-2-methyl-5-(methylideneamino)hexa-2,4-dienoxy]-phenoxyphosphoryl]amino]acetate?
The InChIKey is CVOWLCXBFOKCNE-GRKJIKSTSA-N. The full InChI is InChI=1S/C20H27N2O7P/c1-14(2)28-19(24)11-22-30(26,29-17-9-7-6-8-10-17)27-13-15(3)18(12-23)20(25)16(4)21-5/h6-10,12,14,25H,5,11,13H2,1-4H3,(H,22,26)/b18-15+,20-16+.
What are the key properties of propan-2-yl 2-[[[(2Z,4E)-3-formyl-4-hydroxy-2-methyl-5-(methylideneamino)hexa-2,4-dienoxy]-phenoxyphosphoryl]amino]acetate?
propan-2-yl 2-[[[(2Z,4E)-3-formyl-4-hydroxy-2-methyl-5-(methylideneamino)hexa-2,4-dienoxy]-phenoxyphosphoryl]amino]acetate has a molecular weight of 438.42 g/mol, XLogP of 3.74, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[[(2Z,4E)-3-formyl-4-hydroxy-2-methyl-5-(methylideneamino)hexa-2,4-dienoxy]-phenoxyphosphoryl]amino]acetate is sourced from PubChem (CID 168931345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).