[2-acetyloxy-3-[2-amino-3-oxo-3-[2-(2-propoxyethoxy)ethylamino]propyl]sulfanylpropyl] acetate

C17H32N2O7S — CID 123740526

IUPAC[2-acetyloxy-3-[2-amino-3-oxo-3-[2-(2-propoxyethoxy)ethylamino]propyl]sulfanylpropyl] acetate
SMILESCCCOCCOCCNC(=O)C(N)CSCC(COC(C)=O)OC(C)=O
InChIInChI=1S/C17H32N2O7S/c1-4-6-23-8-9-24-7-5-19-17(22)16(18)12-27-11-15(26-14(3)21)10-25-13(2)20/h15-16H,4-12,18H2,1-3H3,(H,19,22)
InChIKeyCXWLNBBTWCVMDK-UHFFFAOYSA-N
MW408.52 g/mol
LogP0.10
Rot. Bonds16

About [2-acetyloxy-3-[2-amino-3-oxo-3-[2-(2-propoxyethoxy)ethylamino]propyl]sulfanylpropyl] acetate

[2-acetyloxy-3-[2-amino-3-oxo-3-[2-(2-propoxyethoxy)ethylamino]propyl]sulfanylpropyl] acetate (PubChem CID 123740526) has the molecular formula C17H32N2O7S and a molecular weight of 408.52 g/mol. Its IUPAC name is [2-acetyloxy-3-[2-amino-3-oxo-3-[2-(2-propoxyethoxy)ethylamino]propyl]sulfanylpropyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-[2-amino-3-oxo-3-[2-(2-propoxyethoxy)ethylamino]propyl]sulfanylpropyl] acetate
PubChem CID123740526
Molecular FormulaC17H32N2O7S
Molecular Weight408.52 g/mol
Exact Mass408.19
IUPAC Name[2-acetyloxy-3-[2-amino-3-oxo-3-[2-(2-propoxyethoxy)ethylamino]propyl]sulfanylpropyl] acetate
SMILESCCCOCCOCCNC(=O)C(N)CSCC(COC(C)=O)OC(C)=O
InChIInChI=1S/C17H32N2O7S/c1-4-6-23-8-9-24-7-5-19-17(22)16(18)12-27-11-15(26-14(3)21)10-25-13(2)20/h15-16H,4-12,18H2,1-3H3,(H,19,22)
InChIKeyCXWLNBBTWCVMDK-UHFFFAOYSA-N
XLogP0.10
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate
CID 89435155
2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid
CID 88591237
[3-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethoxy]-1,1-difluoropropyl]phosphonic acid
CID 123581187
[(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
3-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]propylphosphonic acid
CID 88591235
[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-oxobutyl]sulfanylpropyl] acetate
CID 163907532
[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate
CID 89435123
[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropyl] acetate
CID 89435091
3-[2-[2-[2-[[2-amino-3-[2,3-bis(methylcarbamoyloxy)propylsulfanyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
CID 123643794
2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid
CID 89434926

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[2-amino-3-oxo-3-[2-(2-propoxyethoxy)ethylamino]propyl]sulfanylpropyl] acetate?
The IUPAC name of [2-acetyloxy-3-[2-amino-3-oxo-3-[2-(2-propoxyethoxy)ethylamino]propyl]sulfanylpropyl] acetate (CID 123740526) is [2-acetyloxy-3-[2-amino-3-oxo-3-[2-(2-propoxyethoxy)ethylamino]propyl]sulfanylpropyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-[2-amino-3-oxo-3-[2-(2-propoxyethoxy)ethylamino]propyl]sulfanylpropyl] acetate?
The canonical SMILES for [2-acetyloxy-3-[2-amino-3-oxo-3-[2-(2-propoxyethoxy)ethylamino]propyl]sulfanylpropyl] acetate is CCCOCCOCCNC(=O)C(N)CSCC(COC(C)=O)OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-[2-amino-3-oxo-3-[2-(2-propoxyethoxy)ethylamino]propyl]sulfanylpropyl] acetate?
The InChIKey is CXWLNBBTWCVMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O7S/c1-4-6-23-8-9-24-7-5-19-17(22)16(18)12-27-11-15(26-14(3)21)10-25-13(2)20/h15-16H,4-12,18H2,1-3H3,(H,19,22).
What are the key properties of [2-acetyloxy-3-[2-amino-3-oxo-3-[2-(2-propoxyethoxy)ethylamino]propyl]sulfanylpropyl] acetate?
[2-acetyloxy-3-[2-amino-3-oxo-3-[2-(2-propoxyethoxy)ethylamino]propyl]sulfanylpropyl] acetate has a molecular weight of 408.52 g/mol, XLogP of 0.10, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[2-amino-3-oxo-3-[2-(2-propoxyethoxy)ethylamino]propyl]sulfanylpropyl] acetate is sourced from PubChem (CID 123740526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).