[2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid

C24H24ClFNO5PS — CID 24852500

IUPAC[2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid
SMILESCc1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)C(=O)P(=O)(O)O)c(Cl)c3)c(F)c2)cc1
InChIInChI=1S/C24H24ClFNO5PS/c1-15-2-6-18(7-3-15)34-19-8-9-20(22(26)13-19)17-5-4-16(21(25)12-17)10-11-24(27,14-28)23(29)33(30,31)32/h2-9,12-13,28H,10-11,14,27H2,1H3,(H2,30,31,32)
InChIKeyCIEMVNWVVOITGR-UHFFFAOYSA-N
MW523.95 g/mol
LogP4.93
Rot. Bonds9

About [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid

[2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid (PubChem CID 24852500) has the molecular formula C24H24ClFNO5PS and a molecular weight of 523.95 g/mol. Its IUPAC name is [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid.

Molecular Properties

Compound Name[2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid
PubChem CID24852500
Molecular FormulaC24H24ClFNO5PS
Molecular Weight523.95 g/mol
Exact Mass523.08
IUPAC Name[2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid
SMILESCc1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)C(=O)P(=O)(O)O)c(Cl)c3)c(F)c2)cc1
InChIInChI=1S/C24H24ClFNO5PS/c1-15-2-6-18(7-3-15)34-19-8-9-20(22(26)13-19)17-5-4-16(21(25)12-17)10-11-24(27,14-28)23(29)33(30,31)32/h2-9,12-13,28H,10-11,14,27H2,1H3,(H2,30,31,32)
InChIKeyCIEMVNWVVOITGR-UHFFFAOYSA-N
XLogP4.93
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.95
LogP ≤ 54.93
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

2-Amino-4-[3-chloro-2''-fluoro-4''-(4-methylphenylthio)biphenyl-4-yl]-2-(phosphoryloxymethyl)butanol
CID 46206435
2-Amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-[[dihydroxy(methylidene)-lambda5-phosphanyl]oxymethyl]butan-1-ol
CID 46886020
2-Amino-2-{2-[3-chloro-2'-fluoro-4'-(4-methylphenylthio)biphenyl-4-yl]ethyl}propane-1,3-diol
CID 46202559
2-Amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol
CID 66735917
[2-Amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium
CID 173013269
[2-Amino-4-[4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid
CID 24852148
[2-Amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 46205779
2-Amino-4-(4''-benzylthio-3-chlorobiphenyl-4-yl)-2-(phosphoryloxymethyl)butanol
CID 91937101

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid?
The IUPAC name of [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid (CID 24852500) is [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid.
What is the SMILES notation for [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid?
The canonical SMILES for [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid is Cc1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)C(=O)P(=O)(O)O)c(Cl)c3)c(F)c2)cc1.
What is the InChIKey of [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid?
The InChIKey is CIEMVNWVVOITGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFNO5PS/c1-15-2-6-18(7-3-15)34-19-8-9-20(22(26)13-19)17-5-4-16(21(25)12-17)10-11-24(27,14-28)23(29)33(30,31)32/h2-9,12-13,28H,10-11,14,27H2,1H3,(H2,30,31,32).
What are the key properties of [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid?
[2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid has a molecular weight of 523.95 g/mol, XLogP of 4.93, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid is sourced from PubChem (CID 24852500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).