2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid

C16H31N2O10PS — CID 88591237

IUPAC2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid
SMILESCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCCOCCOCCP(=O)(O)O)OC(C)=O
InChIInChI=1S/C16H31N2O10PS/c1-12(19)27-9-14(28-13(2)20)10-30-11-15(17)16(21)18-3-4-25-5-6-26-7-8-29(22,23)24/h14-15H,3-11,17H2,1-2H3,(H,18,21)(H2,22,23,24)/t14-,15+/m1/s1
InChIKeyKGZDVVACTIPKFR-CABCVRRESA-N
MW474.47 g/mol
LogP-1.13
Rot. Bonds17

About 2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid

2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid (PubChem CID 88591237) has the molecular formula C16H31N2O10PS and a molecular weight of 474.47 g/mol. Its IUPAC name is 2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid.

Molecular Properties

Compound Name2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid
PubChem CID88591237
Molecular FormulaC16H31N2O10PS
Molecular Weight474.47 g/mol
Exact Mass474.14
IUPAC Name2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid
SMILESCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCCOCCOCCP(=O)(O)O)OC(C)=O
InChIInChI=1S/C16H31N2O10PS/c1-12(19)27-9-14(28-13(2)20)10-30-11-15(17)16(21)18-3-4-25-5-6-26-7-8-29(22,23)24/h14-15H,3-11,17H2,1-2H3,(H,18,21)(H2,22,23,24)/t14-,15+/m1/s1
InChIKeyKGZDVVACTIPKFR-CABCVRRESA-N
XLogP-1.13
TPSA183.71 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 5-1.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid with MolForge

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Related Compounds

2-[2-[2-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid
CID 121440366
3-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]propylphosphonic acid
CID 88591235
[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
2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid
CID 89434926
[3-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethoxy]-1,1-difluoropropyl]phosphonic acid
CID 123581187
3-[4-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethyl]phenoxy]propylphosphonic acid
CID 77410480
2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid
CID 89434929
[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(4-aminobutylamino)-3-oxopropyl]sulfanylpropyl] acetate
CID 89434927
[(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
3-[2-[2-[2-[[2-amino-3-[2,3-bis(methylcarbamoyloxy)propylsulfanyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
CID 123643794

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid?
The IUPAC name of 2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid (CID 88591237) is 2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid.
What is the SMILES notation for 2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid?
The canonical SMILES for 2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid is CC(=O)OC[C@H](CSC[C@H](N)C(=O)NCCOCCOCCP(=O)(O)O)OC(C)=O.
What is the InChIKey of 2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid?
The InChIKey is KGZDVVACTIPKFR-CABCVRRESA-N. The full InChI is InChI=1S/C16H31N2O10PS/c1-12(19)27-9-14(28-13(2)20)10-30-11-15(17)16(21)18-3-4-25-5-6-26-7-8-29(22,23)24/h14-15H,3-11,17H2,1-2H3,(H,18,21)(H2,22,23,24)/t14-,15+/m1/s1.
What are the key properties of 2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid?
2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid has a molecular weight of 474.47 g/mol, XLogP of -1.13, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid is sourced from PubChem (CID 88591237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).