[(2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propyl] dihydrogen phosphate

C20H21BrClFN3O6PS — CID 46928204

IUPAC[(2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propyl] dihydrogen phosphate
SMILESCC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@H](N)COP(=O)(O)O)cc3Cl)s2)cc1Br
InChIInChI=1S/C20H21BrClFN3O6PS/c1-10(2)32-17-4-3-11(5-14(17)21)19-25-26-20(34-19)13-6-16(23)18(7-15(13)22)30-8-12(24)9-31-33(27,28)29/h3-7,10,12H,8-9,24H2,1-2H3,(H2,27,28,29)/t12-/m0/s1
InChIKeyUDOBEXQQKZZIHX-LBPRGKRZSA-N
MW596.80 g/mol
LogP5.03
Rot. Bonds10

About [(2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propyl] dihydrogen phosphate

[(2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propyl] dihydrogen phosphate (PubChem CID 46928204) has the molecular formula C20H21BrClFN3O6PS and a molecular weight of 596.80 g/mol. Its IUPAC name is [(2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propyl] dihydrogen phosphate
PubChem CID46928204
Molecular FormulaC20H21BrClFN3O6PS
Molecular Weight596.80 g/mol
Exact Mass594.97
IUPAC Name[(2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propyl] dihydrogen phosphate
SMILESCC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@H](N)COP(=O)(O)O)cc3Cl)s2)cc1Br
InChIInChI=1S/C20H21BrClFN3O6PS/c1-10(2)32-17-4-3-11(5-14(17)21)19-25-26-20(34-19)13-6-16(23)18(7-15(13)22)30-8-12(24)9-31-33(27,28)29/h3-7,10,12H,8-9,24H2,1-2H3,(H2,27,28,29)/t12-/m0/s1
InChIKeyUDOBEXQQKZZIHX-LBPRGKRZSA-N
XLogP5.03
TPSA137.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.80
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propyl] dihydrogen phosphate (CID 46928204) is [(2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propyl] dihydrogen phosphate is CC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@H](N)COP(=O)(O)O)cc3Cl)s2)cc1Br.
What is the InChIKey of [(2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propyl] dihydrogen phosphate?
The InChIKey is UDOBEXQQKZZIHX-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21BrClFN3O6PS/c1-10(2)32-17-4-3-11(5-14(17)21)19-25-26-20(34-19)13-6-16(23)18(7-15(13)22)30-8-12(24)9-31-33(27,28)29/h3-7,10,12H,8-9,24H2,1-2H3,(H2,27,28,29)/t12-/m0/s1.
What are the key properties of [(2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propyl] dihydrogen phosphate?
[(2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propyl] dihydrogen phosphate has a molecular weight of 596.80 g/mol, XLogP of 5.03, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propyl] dihydrogen phosphate is sourced from PubChem (CID 46928204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).