[3-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethoxy]-1,1-difluoropropyl]phosphonic acid

C15H27F2N2O9PS — CID 123581187

IUPAC[3-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethoxy]-1,1-difluoropropyl]phosphonic acid
SMILESCC(=O)OCC(CSCC(N)C(=O)NCCOCCC(F)(F)P(=O)(O)O)OC(C)=O
InChIInChI=1S/C15H27F2N2O9PS/c1-10(20)27-7-12(28-11(2)21)8-30-9-13(18)14(22)19-4-6-26-5-3-15(16,17)29(23,24)25/h12-13H,3-9,18H2,1-2H3,(H,19,22)(H2,23,24,25)
InChIKeyQSVFVFNMYAPRAH-UHFFFAOYSA-N
MW480.42 g/mol
LogP-0.16
Rot. Bonds15

About [3-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethoxy]-1,1-difluoropropyl]phosphonic acid

[3-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethoxy]-1,1-difluoropropyl]phosphonic acid (PubChem CID 123581187) has the molecular formula C15H27F2N2O9PS and a molecular weight of 480.42 g/mol. Its IUPAC name is [3-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethoxy]-1,1-difluoropropyl]phosphonic acid.

Molecular Properties

Compound Name[3-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethoxy]-1,1-difluoropropyl]phosphonic acid
PubChem CID123581187
Molecular FormulaC15H27F2N2O9PS
Molecular Weight480.42 g/mol
Exact Mass480.11
IUPAC Name[3-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethoxy]-1,1-difluoropropyl]phosphonic acid
SMILESCC(=O)OCC(CSCC(N)C(=O)NCCOCCC(F)(F)P(=O)(O)O)OC(C)=O
InChIInChI=1S/C15H27F2N2O9PS/c1-10(20)27-7-12(28-11(2)21)8-30-9-13(18)14(22)19-4-6-26-5-3-15(16,17)29(23,24)25/h12-13H,3-9,18H2,1-2H3,(H,19,22)(H2,23,24,25)
InChIKeyQSVFVFNMYAPRAH-UHFFFAOYSA-N
XLogP-0.16
TPSA174.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid
CID 88591237
[2-acetyloxy-3-[2-amino-3-oxo-3-[2-(2-propoxyethoxy)ethylamino]propyl]sulfanylpropyl] acetate
CID 123740526
[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate
CID 89435155
[4-[[3-[3-acetyloxy-2-(3-methylpentanoyloxy)propyl]sulfanyl-2-aminopropanoyl]amino]-1,1-difluorobutyl]phosphonic acid
CID 123650407
3-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]propylphosphonic acid
CID 88591235
[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(4-aminobutylamino)-3-oxopropyl]sulfanylpropyl] acetate
CID 89434927
2-[2-[2-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid
CID 121440366
[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(5-aminopentylamino)-3-oxopropyl]sulfanylpropyl] acetate
CID 89435143
[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-oxobutyl]sulfanylpropyl] acetate
CID 163907532
2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid
CID 89434926
3-[4-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethyl]phenoxy]propylphosphonic acid
CID 77410480
[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate
CID 89435123

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethoxy]-1,1-difluoropropyl]phosphonic acid?
The IUPAC name of [3-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethoxy]-1,1-difluoropropyl]phosphonic acid (CID 123581187) is [3-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethoxy]-1,1-difluoropropyl]phosphonic acid.
What is the SMILES notation for [3-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethoxy]-1,1-difluoropropyl]phosphonic acid?
The canonical SMILES for [3-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethoxy]-1,1-difluoropropyl]phosphonic acid is CC(=O)OCC(CSCC(N)C(=O)NCCOCCC(F)(F)P(=O)(O)O)OC(C)=O.
What is the InChIKey of [3-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethoxy]-1,1-difluoropropyl]phosphonic acid?
The InChIKey is QSVFVFNMYAPRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F2N2O9PS/c1-10(20)27-7-12(28-11(2)21)8-30-9-13(18)14(22)19-4-6-26-5-3-15(16,17)29(23,24)25/h12-13H,3-9,18H2,1-2H3,(H,19,22)(H2,23,24,25).
What are the key properties of [3-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethoxy]-1,1-difluoropropyl]phosphonic acid?
[3-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethoxy]-1,1-difluoropropyl]phosphonic acid has a molecular weight of 480.42 g/mol, XLogP of -0.16, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethoxy]-1,1-difluoropropyl]phosphonic acid is sourced from PubChem (CID 123581187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).