[(2R)-4-[(2R)-2-acetamido-3-[2-isocyanatoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate

C17H29N2O9P — CID 59968139

IUPAC[(2R)-4-[(2R)-2-acetamido-3-[2-isocyanatoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate
SMILESC=CCOP(=O)(OCCN=C=O)OC[C@@H](COCC[C@@H](C)OC(C)=O)NC(C)=O
InChIInChI=1S/C17H29N2O9P/c1-5-8-25-29(23,26-10-7-18-13-20)27-12-17(19-15(3)21)11-24-9-6-14(2)28-16(4)22/h5,14,17H,1,6-12H2,2-4H3,(H,19,21)/t14-,17-,29?/m1/s1
InChIKeyDNGWCNQQMYNZRA-WBDWOHCGSA-N
MW436.40 g/mol
LogP1.53
Rot. Bonds17

About [(2R)-4-[(2R)-2-acetamido-3-[2-isocyanatoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate

[(2R)-4-[(2R)-2-acetamido-3-[2-isocyanatoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate (PubChem CID 59968139) has the molecular formula C17H29N2O9P and a molecular weight of 436.40 g/mol. Its IUPAC name is [(2R)-4-[(2R)-2-acetamido-3-[2-isocyanatoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-4-[(2R)-2-acetamido-3-[2-isocyanatoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate
PubChem CID59968139
Molecular FormulaC17H29N2O9P
Molecular Weight436.40 g/mol
Exact Mass436.16
IUPAC Name[(2R)-4-[(2R)-2-acetamido-3-[2-isocyanatoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate
SMILESC=CCOP(=O)(OCCN=C=O)OC[C@@H](COCC[C@@H](C)OC(C)=O)NC(C)=O
InChIInChI=1S/C17H29N2O9P/c1-5-8-25-29(23,26-10-7-18-13-20)27-12-17(19-15(3)21)11-24-9-6-14(2)28-16(4)22/h5,14,17H,1,6-12H2,2-4H3,(H,19,21)/t14-,17-,29?/m1/s1
InChIKeyDNGWCNQQMYNZRA-WBDWOHCGSA-N
XLogP1.53
TPSA138.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[(2R)-2-acetamido-3-[(3R)-3-acetyloxybutoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoic acid;[(2R)-4-[(2S)-2-acetamido-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate
CID 91008042
4-prop-2-enoxybutan-2-yl acetate
CID 174472917
[2-acetamido-1-[prop-2-enoxy(propoxy)phosphoryl]oxytetradecan-6-yl] tridecanoate
CID 59889491
disodium;[2-acetamido-1-[2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradecan-4-yl] acetate;2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-oxidophosphoryl]oxyethylcarbamoylamino]ethyl (2-acetamido-4-acetyloxytetradecyl) phosphate
CID 158320452
[(E,2S,3R)-2-acetamido-1-[2-[2-[[(E,2S,3R)-2-acetamido-3-acetyloxyhex-4-enoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxyhex-4-en-3-yl] acetate
CID 59889543
[(2R)-4-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-acetyloxybutoxy]-2-(methylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(methylamino)propoxy]butan-2-yl] acetate
CID 88927615
1-[1-[1-[1-[1-(1-prop-2-enoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl acetate
CID 525169
[(2R,3S)-3-acetamido-4-[2-[2-[[(2S,3R)-2-acetamido-3-acetyloxybutoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxybutan-2-yl] acetate;[(2R,3S)-3-acetamido-4-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxybutan-2-yl] acetate;[(2R,3S)-3-acetamido-4-[prop-2-enoxy(propoxy)phosphoryl]oxybutan-2-yl] acetate
CID 91288199
[(2S)-3-[[(2R)-2-acetamido-3-[2-(methylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]-2-acetyloxypropyl] acetate
CID 88934443
4-isocyanatobutan-2-yl prop-2-enoate
CID 87301785
disodium;2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propyl] phosphate;[(3R)-1-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 159032433
[(2S)-3-[(3R)-3-hydroxydecoxy]-2-(tetradecanoylamino)propyl] prop-2-enyl propyl phosphate;N-[(2R)-1-hydroxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]tetradecanamide;N-propan-2-yl-N-[prop-2-enoxy(propoxy)phosphanyl]propan-2-amine
CID 162258233

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[(2R)-2-acetamido-3-[2-isocyanatoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate?
The IUPAC name of [(2R)-4-[(2R)-2-acetamido-3-[2-isocyanatoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate (CID 59968139) is [(2R)-4-[(2R)-2-acetamido-3-[2-isocyanatoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate.
What is the SMILES notation for [(2R)-4-[(2R)-2-acetamido-3-[2-isocyanatoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate?
The canonical SMILES for [(2R)-4-[(2R)-2-acetamido-3-[2-isocyanatoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate is C=CCOP(=O)(OCCN=C=O)OC[C@@H](COCC[C@@H](C)OC(C)=O)NC(C)=O.
What is the InChIKey of [(2R)-4-[(2R)-2-acetamido-3-[2-isocyanatoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate?
The InChIKey is DNGWCNQQMYNZRA-WBDWOHCGSA-N. The full InChI is InChI=1S/C17H29N2O9P/c1-5-8-25-29(23,26-10-7-18-13-20)27-12-17(19-15(3)21)11-24-9-6-14(2)28-16(4)22/h5,14,17H,1,6-12H2,2-4H3,(H,19,21)/t14-,17-,29?/m1/s1.
What are the key properties of [(2R)-4-[(2R)-2-acetamido-3-[2-isocyanatoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate?
[(2R)-4-[(2R)-2-acetamido-3-[2-isocyanatoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate has a molecular weight of 436.40 g/mol, XLogP of 1.53, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[(2R)-2-acetamido-3-[2-isocyanatoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate is sourced from PubChem (CID 59968139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).