2-(3-aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid;2,2,2-trifluoroacetic acid

C21H25F3NO6P — CID 67375060

IUPAC2-(3-aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESNc1cccc(C(CP(=O)(O)CCCCc2ccccc2)C(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24NO4P.C2HF3O2/c20-17-11-6-10-16(13-17)18(19(21)22)14-25(23,24)12-5-4-9-15-7-2-1-3-8-15;3-2(4,5)1(6)7/h1-3,6-8,10-11,13,18H,4-5,9,12,14,20H2,(H,21,22)(H,23,24);(H,6,7)
InChIKeyQRWQEOFYCOCVJF-UHFFFAOYSA-N
MW475.40 g/mol
LogP4.36
Rot. Bonds9

About 2-(3-aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid;2,2,2-trifluoroacetic acid

2-(3-aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67375060) has the molecular formula C21H25F3NO6P and a molecular weight of 475.40 g/mol. Its IUPAC name is 2-(3-aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(3-aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID67375060
Molecular FormulaC21H25F3NO6P
Molecular Weight475.40 g/mol
Exact Mass475.14
IUPAC Name2-(3-aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESNc1cccc(C(CP(=O)(O)CCCCc2ccccc2)C(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24NO4P.C2HF3O2/c20-17-11-6-10-16(13-17)18(19(21)22)14-25(23,24)12-5-4-9-15-7-2-1-3-8-15;3-2(4,5)1(6)7/h1-3,6-8,10-11,13,18H,4-5,9,12,14,20H2,(H,21,22)(H,23,24);(H,6,7)
InChIKeyQRWQEOFYCOCVJF-UHFFFAOYSA-N
XLogP4.36
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.40
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(3-aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid;2,2,2-trifluoroacetic acid (CID 67375060) is 2-(3-aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(3-aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(3-aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid;2,2,2-trifluoroacetic acid is Nc1cccc(C(CP(=O)(O)CCCCc2ccccc2)C(=O)O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3-aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QRWQEOFYCOCVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24NO4P.C2HF3O2/c20-17-11-6-10-16(13-17)18(19(21)22)14-25(23,24)12-5-4-9-15-7-2-1-3-8-15;3-2(4,5)1(6)7/h1-3,6-8,10-11,13,18H,4-5,9,12,14,20H2,(H,21,22)(H,23,24);(H,6,7).
What are the key properties of 2-(3-aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid;2,2,2-trifluoroacetic acid?
2-(3-aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 475.40 g/mol, XLogP of 4.36, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-3-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67375060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).