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

C18H22N3O4P — CID 10150416

IUPAC2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(2-phenylethyl)phosphoryl]propanoic acid
SMILESNC(N)=Nc1cccc(C(CP(=O)(O)CCc2ccccc2)C(=O)O)c1
InChIInChI=1S/C18H22N3O4P/c19-18(20)21-15-8-4-7-14(11-15)16(17(22)23)12-26(24,25)10-9-13-5-2-1-3-6-13/h1-8,11,16H,9-10,12H2,(H,22,23)(H,24,25)(H4,19,20,21)
InChIKeyPDARISWUSWYSGB-UHFFFAOYSA-N
MW375.37 g/mol
LogP2.27
Rot. Bonds8

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

2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(2-phenylethyl)phosphoryl]propanoic acid (PubChem CID 10150416) has the molecular formula C18H22N3O4P and a molecular weight of 375.37 g/mol. Its IUPAC name is 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(2-phenylethyl)phosphoryl]propanoic acid.

Molecular Properties

Compound Name2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(2-phenylethyl)phosphoryl]propanoic acid
PubChem CID10150416
Molecular FormulaC18H22N3O4P
Molecular Weight375.37 g/mol
Exact Mass375.13
IUPAC Name2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(2-phenylethyl)phosphoryl]propanoic acid
SMILESNC(N)=Nc1cccc(C(CP(=O)(O)CCc2ccccc2)C(=O)O)c1
InChIInChI=1S/C18H22N3O4P/c19-18(20)21-15-8-4-7-14(11-15)16(17(22)23)12-26(24,25)10-9-13-5-2-1-3-6-13/h1-8,11,16H,9-10,12H2,(H,22,23)(H,24,25)(H4,19,20,21)
InChIKeyPDARISWUSWYSGB-UHFFFAOYSA-N
XLogP2.27
TPSA139.00 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 52.27
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(2-phenylethyl)phosphoryl]propanoic acid?
The IUPAC name of 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(2-phenylethyl)phosphoryl]propanoic acid (CID 10150416) is 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(2-phenylethyl)phosphoryl]propanoic acid.
What is the SMILES notation for 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(2-phenylethyl)phosphoryl]propanoic acid?
The canonical SMILES for 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(2-phenylethyl)phosphoryl]propanoic acid is NC(N)=Nc1cccc(C(CP(=O)(O)CCc2ccccc2)C(=O)O)c1.
What is the InChIKey of 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(2-phenylethyl)phosphoryl]propanoic acid?
The InChIKey is PDARISWUSWYSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N3O4P/c19-18(20)21-15-8-4-7-14(11-15)16(17(22)23)12-26(24,25)10-9-13-5-2-1-3-6-13/h1-8,11,16H,9-10,12H2,(H,22,23)(H,24,25)(H4,19,20,21).
What are the key properties of 2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(2-phenylethyl)phosphoryl]propanoic acid?
2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(2-phenylethyl)phosphoryl]propanoic acid has a molecular weight of 375.37 g/mol, XLogP of 2.27, 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(2-phenylethyl)phosphoryl]propanoic acid is sourced from PubChem (CID 10150416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).