[(2R)-1-dimethoxyphosphoryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] benzoate

C17H26NO8P — CID 25155240

IUPAC[(2R)-1-dimethoxyphosphoryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] benzoate
SMILESCOP(=O)(OC)OC[C@@H](CNC(=O)OC(C)(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C17H26NO8P/c1-17(2,3)26-16(20)18-11-14(12-24-27(21,22-4)23-5)25-15(19)13-9-7-6-8-10-13/h6-10,14H,11-12H2,1-5H3,(H,18,20)/t14-/m1/s1
InChIKeyQDHZRJDDSGCQFW-CQSZACIVSA-N
MW403.37 g/mol
LogP3.15
Rot. Bonds9

About [(2R)-1-dimethoxyphosphoryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] benzoate

[(2R)-1-dimethoxyphosphoryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] benzoate (PubChem CID 25155240) has the molecular formula C17H26NO8P and a molecular weight of 403.37 g/mol. Its IUPAC name is [(2R)-1-dimethoxyphosphoryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R)-1-dimethoxyphosphoryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] benzoate
PubChem CID25155240
Molecular FormulaC17H26NO8P
Molecular Weight403.37 g/mol
Exact Mass403.14
IUPAC Name[(2R)-1-dimethoxyphosphoryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] benzoate
SMILESCOP(=O)(OC)OC[C@@H](CNC(=O)OC(C)(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C17H26NO8P/c1-17(2,3)26-16(20)18-11-14(12-24-27(21,22-4)23-5)25-15(19)13-9-7-6-8-10-13/h6-10,14H,11-12H2,1-5H3,(H,18,20)/t14-/m1/s1
InChIKeyQDHZRJDDSGCQFW-CQSZACIVSA-N
XLogP3.15
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3,4,5-trihydroxybenzoate
CID 59350295
[1-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] 3,4,5-trihydroxybenzoate
CID 118343579
[(1R)-1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] benzoate
CID 129389441
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
tert-butyl N-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-fluoro-3-methylbutyl]carbamate
CID 118424356
(2S)-2-(benzoyloxyamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 147395256
[2-[(2R)-2-amino-3-phenylpropanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] (2R)-2-amino-3-phenylpropanoate
CID 18665277
tert-butyl N-(1-benzamidopropan-2-yl)carbamate
CID 177434930
tert-butyl N-[3-(methoxyamino)-3-oxo-2-phenylpropyl]carbamate
CID 57222453
(1-hydroxy-3-methoxypropan-2-yl) benzoate
CID 54162892
tert-butyl N-[(2R)-2,3-dimethoxypropyl]carbamate
CID 87486747
tert-butyl N-(2-hydroxy-3-phenoxypropyl)carbamate
CID 14249476

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-dimethoxyphosphoryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] benzoate?
The IUPAC name of [(2R)-1-dimethoxyphosphoryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] benzoate (CID 25155240) is [(2R)-1-dimethoxyphosphoryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] benzoate.
What is the SMILES notation for [(2R)-1-dimethoxyphosphoryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] benzoate?
The canonical SMILES for [(2R)-1-dimethoxyphosphoryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] benzoate is COP(=O)(OC)OC[C@@H](CNC(=O)OC(C)(C)C)OC(=O)c1ccccc1.
What is the InChIKey of [(2R)-1-dimethoxyphosphoryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] benzoate?
The InChIKey is QDHZRJDDSGCQFW-CQSZACIVSA-N. The full InChI is InChI=1S/C17H26NO8P/c1-17(2,3)26-16(20)18-11-14(12-24-27(21,22-4)23-5)25-15(19)13-9-7-6-8-10-13/h6-10,14H,11-12H2,1-5H3,(H,18,20)/t14-/m1/s1.
What are the key properties of [(2R)-1-dimethoxyphosphoryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] benzoate?
[(2R)-1-dimethoxyphosphoryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] benzoate has a molecular weight of 403.37 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-dimethoxyphosphoryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] benzoate is sourced from PubChem (CID 25155240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).