ethyl 3-[3-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C14H27NO5 — CID 22645356

IUPACethyl 3-[3-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCCOC(=O)CCN(CCC(C)O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO5/c1-6-19-12(17)8-10-15(9-7-11(2)16)13(18)20-14(3,4)5/h11,16H,6-10H2,1-5H3
InChIKeyCVNVSHHEVPTBOB-UHFFFAOYSA-N
MW289.37 g/mol
LogP1.95
Rot. Bonds7

About ethyl 3-[3-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

ethyl 3-[3-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 22645356) has the molecular formula C14H27NO5 and a molecular weight of 289.37 g/mol. Its IUPAC name is ethyl 3-[3-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID22645356
Molecular FormulaC14H27NO5
Molecular Weight289.37 g/mol
Exact Mass289.19
IUPAC Nameethyl 3-[3-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCCOC(=O)CCN(CCC(C)O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO5/c1-6-19-12(17)8-10-15(9-7-11(2)16)13(18)20-14(3,4)5/h11,16H,6-10H2,1-5H3
InChIKeyCVNVSHHEVPTBOB-UHFFFAOYSA-N
XLogP1.95
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[3-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 22645356) is ethyl 3-[3-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[3-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[3-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is CCOC(=O)CCN(CCC(C)O)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[3-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is CVNVSHHEVPTBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO5/c1-6-19-12(17)8-10-15(9-7-11(2)16)13(18)20-14(3,4)5/h11,16H,6-10H2,1-5H3.
What are the key properties of ethyl 3-[3-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
ethyl 3-[3-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 289.37 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 22645356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).