ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhexanoate

C19H29NO4 — CID 14003419

IUPACethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhexanoate
SMILESCCOC(=O)CCCC(CNC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C19H29NO4/c1-5-23-17(21)13-9-12-16(15-10-7-6-8-11-15)14-20-18(22)24-19(2,3)4/h6-8,10-11,16H,5,9,12-14H2,1-4H3,(H,20,22)
InChIKeyNTKGPAYLLAJCAB-UHFFFAOYSA-N
MW335.44 g/mol
LogP4.03
Rot. Bonds8

About ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhexanoate

ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhexanoate (PubChem CID 14003419) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhexanoate.

Molecular Properties

Compound Nameethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhexanoate
PubChem CID14003419
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Nameethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhexanoate
SMILESCCOC(=O)CCCC(CNC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C19H29NO4/c1-5-23-17(21)13-9-12-16(15-10-7-6-8-11-15)14-20-18(22)24-19(2,3)4/h6-8,10-11,16H,5,9,12-14H2,1-4H3,(H,20,22)
InChIKeyNTKGPAYLLAJCAB-UHFFFAOYSA-N
XLogP4.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhexanoate?
The IUPAC name of ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhexanoate (CID 14003419) is ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhexanoate.
What is the SMILES notation for ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhexanoate?
The canonical SMILES for ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhexanoate is CCOC(=O)CCCC(CNC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhexanoate?
The InChIKey is NTKGPAYLLAJCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4/c1-5-23-17(21)13-9-12-16(15-10-7-6-8-11-15)14-20-18(22)24-19(2,3)4/h6-8,10-11,16H,5,9,12-14H2,1-4H3,(H,20,22).
What are the key properties of ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhexanoate?
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhexanoate has a molecular weight of 335.44 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhexanoate is sourced from PubChem (CID 14003419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).