tert-butyl 3-[3-hydroxypropyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate

C17H33NO5 — CID 11739044

IUPACtert-butyl 3-[3-hydroxypropyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCN(CCCO)CCC(=O)OC(C)(C)C
InChIInChI=1S/C17H33NO5/c1-16(2,3)22-14(20)8-11-18(10-7-13-19)12-9-15(21)23-17(4,5)6/h19H,7-13H2,1-6H3
InChIKeyIEYNNISGVFUWJY-UHFFFAOYSA-N
MW331.45 g/mol
LogP2.13
Rot. Bonds9

About tert-butyl 3-[3-hydroxypropyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate

tert-butyl 3-[3-hydroxypropyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate (PubChem CID 11739044) has the molecular formula C17H33NO5 and a molecular weight of 331.45 g/mol. Its IUPAC name is tert-butyl 3-[3-hydroxypropyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-hydroxypropyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate
PubChem CID11739044
Molecular FormulaC17H33NO5
Molecular Weight331.45 g/mol
Exact Mass331.24
IUPAC Nametert-butyl 3-[3-hydroxypropyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCN(CCCO)CCC(=O)OC(C)(C)C
InChIInChI=1S/C17H33NO5/c1-16(2,3)22-14(20)8-11-18(10-7-13-19)12-9-15(21)23-17(4,5)6/h19H,7-13H2,1-6H3
InChIKeyIEYNNISGVFUWJY-UHFFFAOYSA-N
XLogP2.13
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-hydroxypropyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[3-hydroxypropyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate (CID 11739044) is tert-butyl 3-[3-hydroxypropyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[3-hydroxypropyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[3-hydroxypropyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate is CC(C)(C)OC(=O)CCN(CCCO)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[3-hydroxypropyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate?
The InChIKey is IEYNNISGVFUWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO5/c1-16(2,3)22-14(20)8-11-18(10-7-13-19)12-9-15(21)23-17(4,5)6/h19H,7-13H2,1-6H3.
What are the key properties of tert-butyl 3-[3-hydroxypropyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate?
tert-butyl 3-[3-hydroxypropyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate has a molecular weight of 331.45 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-hydroxypropyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate is sourced from PubChem (CID 11739044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).