[2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid

C25H25FNO6P — CID 24852150

IUPAC[2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid
SMILESCc1ccc(C(=O)c2ccc(-c3ccc(CCC(N)(CO)C(=O)P(=O)(O)O)cc3)c(F)c2)cc1
InChIInChI=1S/C25H25FNO6P/c1-16-2-6-19(7-3-16)23(29)20-10-11-21(22(26)14-20)18-8-4-17(5-9-18)12-13-25(27,15-28)24(30)34(31,32)33/h2-11,14,28H,12-13,15,27H2,1H3,(H2,31,32,33)
InChIKeyHAMABNCUQMWQNV-UHFFFAOYSA-N
MW485.45 g/mol
LogP3.36
Rot. Bonds9

About [2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid

[2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid (PubChem CID 24852150) has the molecular formula C25H25FNO6P and a molecular weight of 485.45 g/mol. Its IUPAC name is [2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid.

Molecular Properties

Compound Name[2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid
PubChem CID24852150
Molecular FormulaC25H25FNO6P
Molecular Weight485.45 g/mol
Exact Mass485.14
IUPAC Name[2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid
SMILESCc1ccc(C(=O)c2ccc(-c3ccc(CCC(N)(CO)C(=O)P(=O)(O)O)cc3)c(F)c2)cc1
InChIInChI=1S/C25H25FNO6P/c1-16-2-6-19(7-3-16)23(29)20-10-11-21(22(26)14-20)18-8-4-17(5-9-18)12-13-25(27,15-28)24(30)34(31,32)33/h2-11,14,28H,12-13,15,27H2,1H3,(H2,31,32,33)
InChIKeyHAMABNCUQMWQNV-UHFFFAOYSA-N
XLogP3.36
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[4-[3-Amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]ethyl]phenyl]-(4-fluorophenyl)methanone
CID 46195027
[4-[4-[3-Amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone
CID 24852152
[2-Amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 57624608
[4-[4-[3-Amino-3-(hydroxymethyl)-4-phosphorosooxybutyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone
CID 66737080
[3-[3-Amino-4,4-dihydroxy-3-(hydroxymethyl)-4-(1-oxo-2,4-dioxa-1lambda5-phosphabicyclo[1.1.0]butan-3-yl)butyl]-2-fluoro-6-phenylphenyl]-(4-methylphenyl)methanone
CID 141610063
[4-[4-(3-Amino-4-hydroxy-3-methylbutyl)phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone
CID 143570763
[2-Amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium
CID 173013329
[2-Amino-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] dihydrogen phosphate
CID 10181410
[2-Amino-4-[4-(5-cyclohexylpentanoyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 10225316
[2-Amino-2-(hydroxymethyl)-4-[4-(7-phenylheptanoyl)phenyl]butyl] dihydrogen phosphate
CID 10226663
[2-Amino-7-[4-(4-butanoylphenyl)phenyl]-2-(hydroxymethyl)heptyl] dihydrogen phosphate
CID 11525519
1-[4-[2-(5-Amino-2-hydroxy-2-oxo-1,3,2lambda5-dioxaphosphinan-5-yl)ethyl]phenyl]-5-phenylpentan-1-one
CID 11618566

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid?
The IUPAC name of [2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid (CID 24852150) is [2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid.
What is the SMILES notation for [2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid?
The canonical SMILES for [2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid is Cc1ccc(C(=O)c2ccc(-c3ccc(CCC(N)(CO)C(=O)P(=O)(O)O)cc3)c(F)c2)cc1.
What is the InChIKey of [2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid?
The InChIKey is HAMABNCUQMWQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FNO6P/c1-16-2-6-19(7-3-16)23(29)20-10-11-21(22(26)14-20)18-8-4-17(5-9-18)12-13-25(27,15-28)24(30)34(31,32)33/h2-11,14,28H,12-13,15,27H2,1H3,(H2,31,32,33).
What are the key properties of [2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid?
[2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid has a molecular weight of 485.45 g/mol, XLogP of 3.36, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid is sourced from PubChem (CID 24852150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).