[2-amino-2-[2-[2-chloro-4-(2-hydroxy-5-propylphenyl)sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate

C22H31ClNO5PS — CID 67287746

IUPAC[2-amino-2-[2-[2-chloro-4-(2-hydroxy-5-propylphenyl)sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate
SMILESCCCc1ccc(O)c(Sc2ccc(CCC(N)(CCC)COP(=O)(O)O)c(Cl)c2)c1
InChIInChI=1S/C22H31ClNO5PS/c1-3-5-16-6-9-20(25)21(13-16)31-18-8-7-17(19(23)14-18)10-12-22(24,11-4-2)15-29-30(26,27)28/h6-9,13-14,25H,3-5,10-12,15,24H2,1-2H3,(H2,26,27,28)
InChIKeyVTUOOYPNOCYSRS-UHFFFAOYSA-N
MW487.99 g/mol
LogP5.69
Rot. Bonds12

About [2-amino-2-[2-[2-chloro-4-(2-hydroxy-5-propylphenyl)sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate

[2-amino-2-[2-[2-chloro-4-(2-hydroxy-5-propylphenyl)sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate (PubChem CID 67287746) has the molecular formula C22H31ClNO5PS and a molecular weight of 487.99 g/mol. Its IUPAC name is [2-amino-2-[2-[2-chloro-4-(2-hydroxy-5-propylphenyl)sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-[2-[2-chloro-4-(2-hydroxy-5-propylphenyl)sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate
PubChem CID67287746
Molecular FormulaC22H31ClNO5PS
Molecular Weight487.99 g/mol
Exact Mass487.13
IUPAC Name[2-amino-2-[2-[2-chloro-4-(2-hydroxy-5-propylphenyl)sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate
SMILESCCCc1ccc(O)c(Sc2ccc(CCC(N)(CCC)COP(=O)(O)O)c(Cl)c2)c1
InChIInChI=1S/C22H31ClNO5PS/c1-3-5-16-6-9-20(25)21(13-16)31-18-8-7-17(19(23)14-18)10-12-22(24,11-4-2)15-29-30(26,27)28/h6-9,13-14,25H,3-5,10-12,15,24H2,1-2H3,(H2,26,27,28)
InChIKeyVTUOOYPNOCYSRS-UHFFFAOYSA-N
XLogP5.69
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.99
LogP ≤ 55.69
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-2-[2-[2-chloro-4-(2-hydroxy-5-propylphenyl)sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-[2-[2-chloro-4-(2-hydroxy-5-propylphenyl)sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate (CID 67287746) is [2-amino-2-[2-[2-chloro-4-(2-hydroxy-5-propylphenyl)sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-[2-[2-chloro-4-(2-hydroxy-5-propylphenyl)sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-[2-[2-chloro-4-(2-hydroxy-5-propylphenyl)sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate is CCCc1ccc(O)c(Sc2ccc(CCC(N)(CCC)COP(=O)(O)O)c(Cl)c2)c1.
What is the InChIKey of [2-amino-2-[2-[2-chloro-4-(2-hydroxy-5-propylphenyl)sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate?
The InChIKey is VTUOOYPNOCYSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClNO5PS/c1-3-5-16-6-9-20(25)21(13-16)31-18-8-7-17(19(23)14-18)10-12-22(24,11-4-2)15-29-30(26,27)28/h6-9,13-14,25H,3-5,10-12,15,24H2,1-2H3,(H2,26,27,28).
What are the key properties of [2-amino-2-[2-[2-chloro-4-(2-hydroxy-5-propylphenyl)sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate?
[2-amino-2-[2-[2-chloro-4-(2-hydroxy-5-propylphenyl)sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate has a molecular weight of 487.99 g/mol, XLogP of 5.69, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-[2-[2-chloro-4-(2-hydroxy-5-propylphenyl)sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate is sourced from PubChem (CID 67287746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).