3-[[(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid

C17H20NO4P — CID 3460999

IUPAC3-[[(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid
SMILESO=C(O)CCP(=O)(O)C(NCc1ccccc1)c1ccccc1
InChIInChI=1S/C17H20NO4P/c19-16(20)11-12-23(21,22)17(15-9-5-2-6-10-15)18-13-14-7-3-1-4-8-14/h1-10,17-18H,11-13H2,(H,19,20)(H,21,22)
InChIKeyPCJXXQULYWFRDT-UHFFFAOYSA-N
MW333.32 g/mol
LogP3.22
Rot. Bonds8

About 3-[[(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid

3-[[(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid (PubChem CID 3460999) has the molecular formula C17H20NO4P and a molecular weight of 333.32 g/mol. Its IUPAC name is 3-[[(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid.

Molecular Properties

Compound Name3-[[(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid
PubChem CID3460999
Molecular FormulaC17H20NO4P
Molecular Weight333.32 g/mol
Exact Mass333.11
IUPAC Name3-[[(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid
SMILESO=C(O)CCP(=O)(O)C(NCc1ccccc1)c1ccccc1
InChIInChI=1S/C17H20NO4P/c19-16(20)11-12-23(21,22)17(15-9-5-2-6-10-15)18-13-14-7-3-1-4-8-14/h1-10,17-18H,11-13H2,(H,19,20)(H,21,22)
InChIKeyPCJXXQULYWFRDT-UHFFFAOYSA-N
XLogP3.22
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid?
The IUPAC name of 3-[[(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid (CID 3460999) is 3-[[(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid.
What is the SMILES notation for 3-[[(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid?
The canonical SMILES for 3-[[(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid is O=C(O)CCP(=O)(O)C(NCc1ccccc1)c1ccccc1.
What is the InChIKey of 3-[[(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid?
The InChIKey is PCJXXQULYWFRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20NO4P/c19-16(20)11-12-23(21,22)17(15-9-5-2-6-10-15)18-13-14-7-3-1-4-8-14/h1-10,17-18H,11-13H2,(H,19,20)(H,21,22).
What are the key properties of 3-[[(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid?
3-[[(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid has a molecular weight of 333.32 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid is sourced from PubChem (CID 3460999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).