[2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

C24H27ClNO5PS — CID 46205779

IUPAC[2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(-c2ccc(SCc3ccccc3)cc2)cc1Cl)COP(=O)(O)O
InChIInChI=1S/C24H27ClNO5PS/c25-23-14-21(7-6-20(23)12-13-24(26,16-27)17-31-32(28,29)30)19-8-10-22(11-9-19)33-15-18-4-2-1-3-5-18/h1-11,14,27H,12-13,15-17,26H2,(H2,28,29,30)
InChIKeyDMFOKZUFOCHKJT-UHFFFAOYSA-N
MW507.98 g/mol
LogP5.03
Rot. Bonds11

About [2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

[2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (PubChem CID 46205779) has the molecular formula C24H27ClNO5PS and a molecular weight of 507.98 g/mol. Its IUPAC name is [2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
PubChem CID46205779
Molecular FormulaC24H27ClNO5PS
Molecular Weight507.98 g/mol
Exact Mass507.10
IUPAC Name[2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(-c2ccc(SCc3ccccc3)cc2)cc1Cl)COP(=O)(O)O
InChIInChI=1S/C24H27ClNO5PS/c25-23-14-21(7-6-20(23)12-13-24(26,16-27)17-31-32(28,29)30)19-8-10-22(11-9-19)33-15-18-4-2-1-3-5-18/h1-11,14,27H,12-13,15-17,26H2,(H2,28,29,30)
InChIKeyDMFOKZUFOCHKJT-UHFFFAOYSA-N
XLogP5.03
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.98
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (CID 46205779) is [2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is NC(CO)(CCc1ccc(-c2ccc(SCc3ccccc3)cc2)cc1Cl)COP(=O)(O)O.
What is the InChIKey of [2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The InChIKey is DMFOKZUFOCHKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClNO5PS/c25-23-14-21(7-6-20(23)12-13-24(26,16-27)17-31-32(28,29)30)19-8-10-22(11-9-19)33-15-18-4-2-1-3-5-18/h1-11,14,27H,12-13,15-17,26H2,(H2,28,29,30).
What are the key properties of [2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
[2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate has a molecular weight of 507.98 g/mol, XLogP of 5.03, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 46205779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).