[2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-(hydroxymethyl)butoxy]-methylphosphinic acid

C25H29ClNO4PS — CID 91937101

IUPAC[2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-(hydroxymethyl)butoxy]-methylphosphinic acid
SMILESCP(=O)(O)OCC(N)(CO)CCc1ccc(-c2ccc(SCc3ccccc3)cc2)cc1Cl
InChIInChI=1S/C25H29ClNO4PS/c1-32(29,30)31-18-25(27,17-28)14-13-21-7-8-22(15-24(21)26)20-9-11-23(12-10-20)33-16-19-5-3-2-4-6-19/h2-12,15,28H,13-14,16-18,27H2,1H3,(H,29,30)
InChIKeyHSKSTTRNPZEKNY-UHFFFAOYSA-N
MW506.00 g/mol
LogP5.75
Rot. Bonds11

About [2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-(hydroxymethyl)butoxy]-methylphosphinic acid

[2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-(hydroxymethyl)butoxy]-methylphosphinic acid (PubChem CID 91937101) has the molecular formula C25H29ClNO4PS and a molecular weight of 506.00 g/mol. Its IUPAC name is [2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-(hydroxymethyl)butoxy]-methylphosphinic acid.

Molecular Properties

Compound Name[2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-(hydroxymethyl)butoxy]-methylphosphinic acid
PubChem CID91937101
Molecular FormulaC25H29ClNO4PS
Molecular Weight506.00 g/mol
Exact Mass505.12
IUPAC Name[2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-(hydroxymethyl)butoxy]-methylphosphinic acid
SMILESCP(=O)(O)OCC(N)(CO)CCc1ccc(-c2ccc(SCc3ccccc3)cc2)cc1Cl
InChIInChI=1S/C25H29ClNO4PS/c1-32(29,30)31-18-25(27,17-28)14-13-21-7-8-22(15-24(21)26)20-9-11-23(12-10-20)33-16-19-5-3-2-4-6-19/h2-12,15,28H,13-14,16-18,27H2,1H3,(H,29,30)
InChIKeyHSKSTTRNPZEKNY-UHFFFAOYSA-N
XLogP5.75
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.00
LogP ≤ 55.75
H-Bond Donors ≤ 53
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)butoxy]-methylphosphinic acid?
The IUPAC name of [2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-(hydroxymethyl)butoxy]-methylphosphinic acid (CID 91937101) is [2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-(hydroxymethyl)butoxy]-methylphosphinic acid.
What is the SMILES notation for [2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-(hydroxymethyl)butoxy]-methylphosphinic acid?
The canonical SMILES for [2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-(hydroxymethyl)butoxy]-methylphosphinic acid is CP(=O)(O)OCC(N)(CO)CCc1ccc(-c2ccc(SCc3ccccc3)cc2)cc1Cl.
What is the InChIKey of [2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-(hydroxymethyl)butoxy]-methylphosphinic acid?
The InChIKey is HSKSTTRNPZEKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClNO4PS/c1-32(29,30)31-18-25(27,17-28)14-13-21-7-8-22(15-24(21)26)20-9-11-23(12-10-20)33-16-19-5-3-2-4-6-19/h2-12,15,28H,13-14,16-18,27H2,1H3,(H,29,30).
What are the key properties of [2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-(hydroxymethyl)butoxy]-methylphosphinic acid?
[2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-(hydroxymethyl)butoxy]-methylphosphinic acid has a molecular weight of 506.00 g/mol, XLogP of 5.75, 11 rotatable bonds, 3 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)butoxy]-methylphosphinic acid is sourced from PubChem (CID 91937101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).