ethyl 2-amino-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate

C25H33N3O6 — CID 140861912

IUPACethyl 2-amino-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate
SMILESCCOC(=O)C(N)c1ccc(-c2ccccc2)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C25H33N3O6/c1-8-32-21(29)19(26)18-15-14-17(16-12-10-9-11-13-16)20(27-18)28(22(30)33-24(2,3)4)23(31)34-25(5,6)7/h9-15,19H,8,26H2,1-7H3
InChIKeyPXWPCGNZEVJVHL-UHFFFAOYSA-N
MW471.55 g/mol
LogP4.99
Rot. Bonds5

About ethyl 2-amino-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate

ethyl 2-amino-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate (PubChem CID 140861912) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is ethyl 2-amino-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-amino-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate
PubChem CID140861912
Molecular FormulaC25H33N3O6
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Nameethyl 2-amino-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate
SMILESCCOC(=O)C(N)c1ccc(-c2ccccc2)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C25H33N3O6/c1-8-32-21(29)19(26)18-15-14-17(16-12-10-9-11-13-16)20(27-18)28(22(30)33-24(2,3)4)23(31)34-25(5,6)7/h9-15,19H,8,26H2,1-7H3
InChIKeyPXWPCGNZEVJVHL-UHFFFAOYSA-N
XLogP4.99
TPSA121.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-amino-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate (CID 140861912) is ethyl 2-amino-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-amino-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-amino-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate is CCOC(=O)C(N)c1ccc(-c2ccccc2)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.
What is the InChIKey of ethyl 2-amino-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate?
The InChIKey is PXWPCGNZEVJVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-8-32-21(29)19(26)18-15-14-17(16-12-10-9-11-13-16)20(27-18)28(22(30)33-24(2,3)4)23(31)34-25(5,6)7/h9-15,19H,8,26H2,1-7H3.
What are the key properties of ethyl 2-amino-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate?
ethyl 2-amino-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate has a molecular weight of 471.55 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate is sourced from PubChem (CID 140861912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).