2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy-[(E)-3-phenylprop-2-enyl]phosphoryl]propanoic acid

C19H22N3O4P — CID 10126522

IUPAC2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy-[(E)-3-phenylprop-2-enyl]phosphoryl]propanoic acid
SMILESNC(N)=Nc1cccc(C(CP(=O)(O)C/C=C/c2ccccc2)C(=O)O)c1
InChIInChI=1S/C19H22N3O4P/c20-19(21)22-16-10-4-9-15(12-16)17(18(23)24)13-27(25,26)11-5-8-14-6-2-1-3-7-14/h1-10,12,17H,11,13H2,(H,23,24)(H,25,26)(H4,20,21,22)/b8-5+
InChIKeyORRKJQLQKWKOSM-VMPITWQZSA-N
MW387.38 g/mol
LogP2.74
Rot. Bonds8

About 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy-[(E)-3-phenylprop-2-enyl]phosphoryl]propanoic acid

2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy-[(E)-3-phenylprop-2-enyl]phosphoryl]propanoic acid (PubChem CID 10126522) has the molecular formula C19H22N3O4P and a molecular weight of 387.38 g/mol. Its IUPAC name is 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy-[(E)-3-phenylprop-2-enyl]phosphoryl]propanoic acid.

Molecular Properties

Compound Name2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy-[(E)-3-phenylprop-2-enyl]phosphoryl]propanoic acid
PubChem CID10126522
Molecular FormulaC19H22N3O4P
Molecular Weight387.38 g/mol
Exact Mass387.13
IUPAC Name2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy-[(E)-3-phenylprop-2-enyl]phosphoryl]propanoic acid
SMILESNC(N)=Nc1cccc(C(CP(=O)(O)C/C=C/c2ccccc2)C(=O)O)c1
InChIInChI=1S/C19H22N3O4P/c20-19(21)22-16-10-4-9-15(12-16)17(18(23)24)13-27(25,26)11-5-8-14-6-2-1-3-7-14/h1-10,12,17H,11,13H2,(H,23,24)(H,25,26)(H4,20,21,22)/b8-5+
InChIKeyORRKJQLQKWKOSM-VMPITWQZSA-N
XLogP2.74
TPSA139.00 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy-[(E)-3-phenylprop-2-enyl]phosphoryl]propanoic acid?
The IUPAC name of 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy-[(E)-3-phenylprop-2-enyl]phosphoryl]propanoic acid (CID 10126522) is 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy-[(E)-3-phenylprop-2-enyl]phosphoryl]propanoic acid.
What is the SMILES notation for 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy-[(E)-3-phenylprop-2-enyl]phosphoryl]propanoic acid?
The canonical SMILES for 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy-[(E)-3-phenylprop-2-enyl]phosphoryl]propanoic acid is NC(N)=Nc1cccc(C(CP(=O)(O)C/C=C/c2ccccc2)C(=O)O)c1.
What is the InChIKey of 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy-[(E)-3-phenylprop-2-enyl]phosphoryl]propanoic acid?
The InChIKey is ORRKJQLQKWKOSM-VMPITWQZSA-N. The full InChI is InChI=1S/C19H22N3O4P/c20-19(21)22-16-10-4-9-15(12-16)17(18(23)24)13-27(25,26)11-5-8-14-6-2-1-3-7-14/h1-10,12,17H,11,13H2,(H,23,24)(H,25,26)(H4,20,21,22)/b8-5+.
What are the key properties of 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy-[(E)-3-phenylprop-2-enyl]phosphoryl]propanoic acid?
2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy-[(E)-3-phenylprop-2-enyl]phosphoryl]propanoic acid has a molecular weight of 387.38 g/mol, XLogP of 2.74, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy-[(E)-3-phenylprop-2-enyl]phosphoryl]propanoic acid is sourced from PubChem (CID 10126522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).