[(2S)-2-amino-2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-hydroxypropyl] dihydrogen phosphate

C22H23ClNO6PS — CID 134597140

IUPAC[(2S)-2-amino-2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-hydroxypropyl] dihydrogen phosphate
SMILESN[C@@](CO)(COP(=O)(O)O)c1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl
InChIInChI=1S/C22H23ClNO6PS/c23-21-12-19(9-10-20(21)22(24,14-25)15-30-31(26,27)28)32-18-8-4-7-17(11-18)29-13-16-5-2-1-3-6-16/h1-12,25H,13-15,24H2,(H2,26,27,28)/t22-/m0/s1
InChIKeyFGUZOLSSDKWREK-QFIPXVFZSA-N
MW495.92 g/mol
LogP4.33
Rot. Bonds10

About [(2S)-2-amino-2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-hydroxypropyl] dihydrogen phosphate

[(2S)-2-amino-2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-hydroxypropyl] dihydrogen phosphate (PubChem CID 134597140) has the molecular formula C22H23ClNO6PS and a molecular weight of 495.92 g/mol. Its IUPAC name is [(2S)-2-amino-2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-hydroxypropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-amino-2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-hydroxypropyl] dihydrogen phosphate
PubChem CID134597140
Molecular FormulaC22H23ClNO6PS
Molecular Weight495.92 g/mol
Exact Mass495.07
IUPAC Name[(2S)-2-amino-2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-hydroxypropyl] dihydrogen phosphate
SMILESN[C@@](CO)(COP(=O)(O)O)c1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl
InChIInChI=1S/C22H23ClNO6PS/c23-21-12-19(9-10-20(21)22(24,14-25)15-30-31(26,27)28)32-18-8-4-7-17(11-18)29-13-16-5-2-1-3-6-16/h1-12,25H,13-15,24H2,(H2,26,27,28)/t22-/m0/s1
InChIKeyFGUZOLSSDKWREK-QFIPXVFZSA-N
XLogP4.33
TPSA122.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.92
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 51529911
[2-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate
CID 58672855
5-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]hexane-1,3-diol
CID 68671243
5-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]hexane-1,3-diol;hydrochloride
CID 69468922
[(2S)-2-amino-2-[5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,3-thiazol-2-yl]ethyl] dihydrogen phosphate
CID 143625292
3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propan-1-ol
CID 59837293
2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]butane-1,4-diol;hydrochloride
CID 23078200
[(E)-3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-propylhex-1-enyl]phosphonic acid
CID 23094189
5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methyl-1-phosphorosooxypentan-2-amine;hydrate
CID 161057926
2-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]acetyl chloride
CID 87260314
1-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylbutan-1-ol
CID 141165630
[2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 59837338

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-hydroxypropyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-amino-2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-hydroxypropyl] dihydrogen phosphate (CID 134597140) is [(2S)-2-amino-2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-hydroxypropyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-amino-2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-hydroxypropyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-amino-2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-hydroxypropyl] dihydrogen phosphate is N[C@@](CO)(COP(=O)(O)O)c1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl.
What is the InChIKey of [(2S)-2-amino-2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-hydroxypropyl] dihydrogen phosphate?
The InChIKey is FGUZOLSSDKWREK-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23ClNO6PS/c23-21-12-19(9-10-20(21)22(24,14-25)15-30-31(26,27)28)32-18-8-4-7-17(11-18)29-13-16-5-2-1-3-6-16/h1-12,25H,13-15,24H2,(H2,26,27,28)/t22-/m0/s1.
What are the key properties of [(2S)-2-amino-2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-hydroxypropyl] dihydrogen phosphate?
[(2S)-2-amino-2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-hydroxypropyl] dihydrogen phosphate has a molecular weight of 495.92 g/mol, XLogP of 4.33, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-hydroxypropyl] dihydrogen phosphate is sourced from PubChem (CID 134597140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).