tert-butyl 2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate

C21H35N2O7P — CID 86600165

IUPACtert-butyl 2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate
SMILESCCOP(=O)(OCC)C(Cc1ccc(NC(=O)OC(C)(C)C)nc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H35N2O7P/c1-9-27-31(26,28-10-2)16(18(24)29-20(3,4)5)13-15-11-12-17(22-14-15)23-19(25)30-21(6,7)8/h11-12,14,16H,9-10,13H2,1-8H3,(H,22,23,25)
InChIKeyGVISZIMFGUOATP-UHFFFAOYSA-N
MW458.49 g/mol
LogP4.95
Rot. Bonds9

About tert-butyl 2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate

tert-butyl 2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate (PubChem CID 86600165) has the molecular formula C21H35N2O7P and a molecular weight of 458.49 g/mol. Its IUPAC name is tert-butyl 2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate
PubChem CID86600165
Molecular FormulaC21H35N2O7P
Molecular Weight458.49 g/mol
Exact Mass458.22
IUPAC Nametert-butyl 2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate
SMILESCCOP(=O)(OCC)C(Cc1ccc(NC(=O)OC(C)(C)C)nc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H35N2O7P/c1-9-27-31(26,28-10-2)16(18(24)29-20(3,4)5)13-15-11-12-17(22-14-15)23-19(25)30-21(6,7)8/h11-12,14,16H,9-10,13H2,1-8H3,(H,22,23,25)
InChIKeyGVISZIMFGUOATP-UHFFFAOYSA-N
XLogP4.95
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.95
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-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid
CID 22036015
ethyl 3-(6-chloro-3-pyridinyl)-2-diethoxyphosphorylpropanoate
CID 58944751
tert-butyl N-[5-(2-aminoethyl)-2-pyridinyl]carbamate
CID 58882151
bromomethylbenzene;tert-butyl 2-diethoxyphosphoryl-3-phenylpropanoate
CID 157202616
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylazanium
CID 42553117
2-[[hydroperoxy(phenylmethoxy)phosphoryl]methyl]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid
CID 90975705
methyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]butanoate
CID 107243083
2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid
CID 87355143
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl 2-diethoxyphosphoryl-3-[3-[(4-ethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate;ethane
CID 156800073
tert-butyl N-[5-(1-chloroethyl)-2-pyridinyl]carbamate
CID 178071288
tert-butyl N-(5-propan-2-yloxy-2-pyridinyl)carbamate
CID 70798094

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate?
The IUPAC name of tert-butyl 2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate (CID 86600165) is tert-butyl 2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate.
What is the SMILES notation for tert-butyl 2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate?
The canonical SMILES for tert-butyl 2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate is CCOP(=O)(OCC)C(Cc1ccc(NC(=O)OC(C)(C)C)nc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate?
The InChIKey is GVISZIMFGUOATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N2O7P/c1-9-27-31(26,28-10-2)16(18(24)29-20(3,4)5)13-15-11-12-17(22-14-15)23-19(25)30-21(6,7)8/h11-12,14,16H,9-10,13H2,1-8H3,(H,22,23,25).
What are the key properties of tert-butyl 2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate?
tert-butyl 2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate has a molecular weight of 458.49 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate is sourced from PubChem (CID 86600165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).