ethyl 3-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2H-pyridin-3-yl]propanoate

C17H27N3O5 — CID 67690474

IUPACethyl 3-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2H-pyridin-3-yl]propanoate
SMILESCCOC(=O)CCC1(NC(=O)CNC(=O)OC(C)(C)C)C=CC=NC1
InChIInChI=1S/C17H27N3O5/c1-5-24-14(22)7-9-17(8-6-10-18-12-17)20-13(21)11-19-15(23)25-16(2,3)4/h6,8,10H,5,7,9,11-12H2,1-4H3,(H,19,23)(H,20,21)
InChIKeyCBHKXZBWUKMEMB-UHFFFAOYSA-N
MW353.42 g/mol
LogP1.35
Rot. Bonds7

About ethyl 3-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2H-pyridin-3-yl]propanoate

ethyl 3-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2H-pyridin-3-yl]propanoate (PubChem CID 67690474) has the molecular formula C17H27N3O5 and a molecular weight of 353.42 g/mol. Its IUPAC name is ethyl 3-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2H-pyridin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2H-pyridin-3-yl]propanoate
PubChem CID67690474
Molecular FormulaC17H27N3O5
Molecular Weight353.42 g/mol
Exact Mass353.20
IUPAC Nameethyl 3-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2H-pyridin-3-yl]propanoate
SMILESCCOC(=O)CCC1(NC(=O)CNC(=O)OC(C)(C)C)C=CC=NC1
InChIInChI=1S/C17H27N3O5/c1-5-24-14(22)7-9-17(8-6-10-18-12-17)20-13(21)11-19-15(23)25-16(2,3)4/h6,8,10H,5,7,9,11-12H2,1-4H3,(H,19,23)(H,20,21)
InChIKeyCBHKXZBWUKMEMB-UHFFFAOYSA-N
XLogP1.35
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2H-pyridin-3-yl]propanoate?
The IUPAC name of ethyl 3-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2H-pyridin-3-yl]propanoate (CID 67690474) is ethyl 3-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2H-pyridin-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2H-pyridin-3-yl]propanoate?
The canonical SMILES for ethyl 3-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2H-pyridin-3-yl]propanoate is CCOC(=O)CCC1(NC(=O)CNC(=O)OC(C)(C)C)C=CC=NC1.
What is the InChIKey of ethyl 3-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2H-pyridin-3-yl]propanoate?
The InChIKey is CBHKXZBWUKMEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O5/c1-5-24-14(22)7-9-17(8-6-10-18-12-17)20-13(21)11-19-15(23)25-16(2,3)4/h6,8,10H,5,7,9,11-12H2,1-4H3,(H,19,23)(H,20,21).
What are the key properties of ethyl 3-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2H-pyridin-3-yl]propanoate?
ethyl 3-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2H-pyridin-3-yl]propanoate has a molecular weight of 353.42 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2H-pyridin-3-yl]propanoate is sourced from PubChem (CID 67690474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).