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

C17H20N3O4P — CID 10126157

IUPAC3-[benzyl(hydroxy)phosphoryl]-2-[3-(diaminomethylideneamino)phenyl]propanoic acid
SMILESNC(N)=Nc1cccc(C(CP(=O)(O)Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C17H20N3O4P/c18-17(19)20-14-8-4-7-13(9-14)15(16(21)22)11-25(23,24)10-12-5-2-1-3-6-12/h1-9,15H,10-11H2,(H,21,22)(H,23,24)(H4,18,19,20)
InChIKeyYNEXPOHOFZQKAN-UHFFFAOYSA-N
MW361.34 g/mol
LogP2.23
Rot. Bonds7

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

3-[benzyl(hydroxy)phosphoryl]-2-[3-(diaminomethylideneamino)phenyl]propanoic acid (PubChem CID 10126157) has the molecular formula C17H20N3O4P and a molecular weight of 361.34 g/mol. Its IUPAC name is 3-[benzyl(hydroxy)phosphoryl]-2-[3-(diaminomethylideneamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[benzyl(hydroxy)phosphoryl]-2-[3-(diaminomethylideneamino)phenyl]propanoic acid
PubChem CID10126157
Molecular FormulaC17H20N3O4P
Molecular Weight361.34 g/mol
Exact Mass361.12
IUPAC Name3-[benzyl(hydroxy)phosphoryl]-2-[3-(diaminomethylideneamino)phenyl]propanoic acid
SMILESNC(N)=Nc1cccc(C(CP(=O)(O)Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C17H20N3O4P/c18-17(19)20-14-8-4-7-13(9-14)15(16(21)22)11-25(23,24)10-12-5-2-1-3-6-12/h1-9,15H,10-11H2,(H,21,22)(H,23,24)(H4,18,19,20)
InChIKeyYNEXPOHOFZQKAN-UHFFFAOYSA-N
XLogP2.23
TPSA139.00 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 52.23
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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Related Compounds

TAFI inhibitor
CID 10214568
2-(3-Guanidinophenyl)-3-mercaptopropanoic acid
CID 4369579
(2s)-2-(3-{[amino(Imino)methyl]amino}phenyl)-3-[(S)-Hydroxy(3-Phenylpropyl)phosphoryl]propanoic Acid
CID 23653500
(2S)-2-(3-Carbamimidamidophenyl)-3-(hydroxy(3-phenylpropyl)phosphoryl)propanoic acid
CID 10172821
2-(3-Aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid;2,2,2-trifluoroacetic acid
CID 67375060
[2-(3-Aminophenyl)-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]-(4-phenylbutyl)phosphinic acid
CID 87376019
[2-(3-Aminophenyl)-3-oxo-3-(2,2,2-trifluoroacetyl)peroxypropyl]-(4-phenylbutyl)phosphinic acid
CID 140509890
m-Aminodiphenylessig
CID 129648046
2-(3-Aminophenyl)-3-((4-phenylbutyl)(hydroxy)phosphinoyl)propanoic acid
CID 10126160
2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy-[(E)-3-phenylprop-2-enyl]phosphoryl]propanoic acid
CID 10126522
2-[3-(Diaminomethylideneamino)phenyl]-3-[hydroxy(2-phenylethyl)phosphoryl]propanoic acid
CID 10150416
2-[3-(Diaminomethylideneamino)phenyl]-3-[ethyl(hydroxy)phosphoryl]propanoic acid
CID 10171753

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(hydroxy)phosphoryl]-2-[3-(diaminomethylideneamino)phenyl]propanoic acid?
The IUPAC name of 3-[benzyl(hydroxy)phosphoryl]-2-[3-(diaminomethylideneamino)phenyl]propanoic acid (CID 10126157) is 3-[benzyl(hydroxy)phosphoryl]-2-[3-(diaminomethylideneamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[benzyl(hydroxy)phosphoryl]-2-[3-(diaminomethylideneamino)phenyl]propanoic acid?
The canonical SMILES for 3-[benzyl(hydroxy)phosphoryl]-2-[3-(diaminomethylideneamino)phenyl]propanoic acid is NC(N)=Nc1cccc(C(CP(=O)(O)Cc2ccccc2)C(=O)O)c1.
What is the InChIKey of 3-[benzyl(hydroxy)phosphoryl]-2-[3-(diaminomethylideneamino)phenyl]propanoic acid?
The InChIKey is YNEXPOHOFZQKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N3O4P/c18-17(19)20-14-8-4-7-13(9-14)15(16(21)22)11-25(23,24)10-12-5-2-1-3-6-12/h1-9,15H,10-11H2,(H,21,22)(H,23,24)(H4,18,19,20).
What are the key properties of 3-[benzyl(hydroxy)phosphoryl]-2-[3-(diaminomethylideneamino)phenyl]propanoic acid?
3-[benzyl(hydroxy)phosphoryl]-2-[3-(diaminomethylideneamino)phenyl]propanoic acid has a molecular weight of 361.34 g/mol, XLogP of 2.23, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(hydroxy)phosphoryl]-2-[3-(diaminomethylideneamino)phenyl]propanoic acid is sourced from PubChem (CID 10126157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).