[(2R)-2-acetyloxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-phenylmethoxyphosphanyl]oxypropyl] acetate

C21H32NO9P — CID 167225713

IUPAC[(2R)-2-acetyloxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-phenylmethoxyphosphanyl]oxypropyl] acetate
SMILESCC(=O)OC[C@H](COP(OCCNC(=O)OC(C)(C)C)OCc1ccccc1)OC(C)=O
InChIInChI=1S/C21H32NO9P/c1-16(23)26-14-19(30-17(2)24)15-29-32(28-13-18-9-7-6-8-10-18)27-12-11-22-20(25)31-21(3,4)5/h6-10,19H,11-15H2,1-5H3,(H,22,25)/t19-,32?/m1/s1
InChIKeyPDGPUWISAHEFIR-XHYMPFLFSA-N
MW473.46 g/mol
LogP3.48
Rot. Bonds13

About [(2R)-2-acetyloxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-phenylmethoxyphosphanyl]oxypropyl] acetate

[(2R)-2-acetyloxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-phenylmethoxyphosphanyl]oxypropyl] acetate (PubChem CID 167225713) has the molecular formula C21H32NO9P and a molecular weight of 473.46 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-phenylmethoxyphosphanyl]oxypropyl] acetate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-phenylmethoxyphosphanyl]oxypropyl] acetate
PubChem CID167225713
Molecular FormulaC21H32NO9P
Molecular Weight473.46 g/mol
Exact Mass473.18
IUPAC Name[(2R)-2-acetyloxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-phenylmethoxyphosphanyl]oxypropyl] acetate
SMILESCC(=O)OC[C@H](COP(OCCNC(=O)OC(C)(C)C)OCc1ccccc1)OC(C)=O
InChIInChI=1S/C21H32NO9P/c1-16(23)26-14-19(30-17(2)24)15-29-32(28-13-18-9-7-6-8-10-18)27-12-11-22-20(25)31-21(3,4)5/h6-10,19H,11-15H2,1-5H3,(H,22,25)/t19-,32?/m1/s1
InChIKeyPDGPUWISAHEFIR-XHYMPFLFSA-N
XLogP3.48
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
[2-[(2R)-2-amino-3-phenylpropanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] (2R)-2-amino-3-phenylpropanoate
CID 18665277
tert-butyl N-[2-(1-hydroxy-3-phenylmethoxypropan-2-yl)oxyethyl]carbamate
CID 86645501
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 150014551
tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl N-(2-phenylmethoxyethyl)carbamate
CID 160954727
[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-3-phenoxypropan-2-yl] acetate
CID 11759173
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
2-(phenylmethoxycarbonylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156835535
benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132103
tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate
CID 9227591
[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
CID 167171352
2-(phenylmethoxycarbonylamino)ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 166063098

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-phenylmethoxyphosphanyl]oxypropyl] acetate?
The IUPAC name of [(2R)-2-acetyloxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-phenylmethoxyphosphanyl]oxypropyl] acetate (CID 167225713) is [(2R)-2-acetyloxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-phenylmethoxyphosphanyl]oxypropyl] acetate.
What is the SMILES notation for [(2R)-2-acetyloxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-phenylmethoxyphosphanyl]oxypropyl] acetate?
The canonical SMILES for [(2R)-2-acetyloxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-phenylmethoxyphosphanyl]oxypropyl] acetate is CC(=O)OC[C@H](COP(OCCNC(=O)OC(C)(C)C)OCc1ccccc1)OC(C)=O.
What is the InChIKey of [(2R)-2-acetyloxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-phenylmethoxyphosphanyl]oxypropyl] acetate?
The InChIKey is PDGPUWISAHEFIR-XHYMPFLFSA-N. The full InChI is InChI=1S/C21H32NO9P/c1-16(23)26-14-19(30-17(2)24)15-29-32(28-13-18-9-7-6-8-10-18)27-12-11-22-20(25)31-21(3,4)5/h6-10,19H,11-15H2,1-5H3,(H,22,25)/t19-,32?/m1/s1.
What are the key properties of [(2R)-2-acetyloxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-phenylmethoxyphosphanyl]oxypropyl] acetate?
[(2R)-2-acetyloxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-phenylmethoxyphosphanyl]oxypropyl] acetate has a molecular weight of 473.46 g/mol, XLogP of 3.48, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-phenylmethoxyphosphanyl]oxypropyl] acetate is sourced from PubChem (CID 167225713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).