2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid

C19H24N3O4P — CID 10172821

IUPAC2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid
SMILESNC(N)=Nc1cccc(C(CP(=O)(O)CCCc2ccccc2)C(=O)O)c1
InChIInChI=1S/C19H24N3O4P/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/h1-4,6-7,9-10,12,17H,5,8,11,13H2,(H,23,24)(H,25,26)(H4,20,21,22)
InChIKeyHFRHWTYCVGKGIE-UHFFFAOYSA-N
MW389.39 g/mol
LogP2.66
Rot. Bonds9

About 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid

2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid (PubChem CID 10172821) has the molecular formula C19H24N3O4P and a molecular weight of 389.39 g/mol. Its IUPAC name is 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid.

Molecular Properties

Compound Name2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid
PubChem CID10172821
Molecular FormulaC19H24N3O4P
Molecular Weight389.39 g/mol
Exact Mass389.15
IUPAC Name2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid
SMILESNC(N)=Nc1cccc(C(CP(=O)(O)CCCc2ccccc2)C(=O)O)c1
InChIInChI=1S/C19H24N3O4P/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/h1-4,6-7,9-10,12,17H,5,8,11,13H2,(H,23,24)(H,25,26)(H4,20,21,22)
InChIKeyHFRHWTYCVGKGIE-UHFFFAOYSA-N
XLogP2.66
TPSA139.00 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 52.66
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(3-phenylpropyl)phosphoryl]propanoic acid?
The IUPAC name of 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid (CID 10172821) is 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid.
What is the SMILES notation for 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid?
The canonical SMILES for 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid is NC(N)=Nc1cccc(C(CP(=O)(O)CCCc2ccccc2)C(=O)O)c1.
What is the InChIKey of 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid?
The InChIKey is HFRHWTYCVGKGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N3O4P/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/h1-4,6-7,9-10,12,17H,5,8,11,13H2,(H,23,24)(H,25,26)(H4,20,21,22).
What are the key properties of 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid?
2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid has a molecular weight of 389.39 g/mol, XLogP of 2.66, 9 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(3-phenylpropyl)phosphoryl]propanoic acid is sourced from PubChem (CID 10172821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).