ethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate

C16H25N3O4 — CID 54164532

IUPACethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate
SMILESCCOC(=O)CC(N)c1ccc(N(C)C(=O)OC(C)(C)C)nc1
InChIInChI=1S/C16H25N3O4/c1-6-22-14(20)9-12(17)11-7-8-13(18-10-11)19(5)15(21)23-16(2,3)4/h7-8,10,12H,6,9,17H2,1-5H3
InChIKeyXYMPUPUDZLOKNE-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.41
Rot. Bonds5

About ethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate

ethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate (PubChem CID 54164532) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is ethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate
PubChem CID54164532
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Nameethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate
SMILESCCOC(=O)CC(N)c1ccc(N(C)C(=O)OC(C)(C)C)nc1
InChIInChI=1S/C16H25N3O4/c1-6-22-14(20)9-12(17)11-7-8-13(18-10-11)19(5)15(21)23-16(2,3)4/h7-8,10,12H,6,9,17H2,1-5H3
InChIKeyXYMPUPUDZLOKNE-UHFFFAOYSA-N
XLogP2.41
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate?
The IUPAC name of ethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate (CID 54164532) is ethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate.
What is the SMILES notation for ethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate?
The canonical SMILES for ethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate is CCOC(=O)CC(N)c1ccc(N(C)C(=O)OC(C)(C)C)nc1.
What is the InChIKey of ethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate?
The InChIKey is XYMPUPUDZLOKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-6-22-14(20)9-12(17)11-7-8-13(18-10-11)19(5)15(21)23-16(2,3)4/h7-8,10,12H,6,9,17H2,1-5H3.
What are the key properties of ethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate?
ethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate has a molecular weight of 323.39 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate is sourced from PubChem (CID 54164532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).