6-O-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate

C20H34FNO6 — CID 123416337

IUPAC6-O-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate
SMILESCCCCOC(=O)[C@H](CC=C(CCCF)C(=O)OCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H34FNO6/c1-6-8-14-27-18(24)16(22-19(25)28-20(3,4)5)12-11-15(10-9-13-21)17(23)26-7-2/h11,16H,6-10,12-14H2,1-5H3,(H,22,25)/t16-/m0/s1
InChIKeyXVLKLIWQNQVKJL-INIZCTEOSA-N
MW403.49 g/mol
LogP3.85
Rot. Bonds12

About 6-O-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate

6-O-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate (PubChem CID 123416337) has the molecular formula C20H34FNO6 and a molecular weight of 403.49 g/mol. Its IUPAC name is 6-O-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate.

Molecular Properties

Compound Name6-O-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate
PubChem CID123416337
Molecular FormulaC20H34FNO6
Molecular Weight403.49 g/mol
Exact Mass403.24
IUPAC Name6-O-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate
SMILESCCCCOC(=O)[C@H](CC=C(CCCF)C(=O)OCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H34FNO6/c1-6-8-14-27-18(24)16(22-19(25)28-20(3,4)5)12-11-15(10-9-13-21)17(23)26-7-2/h11,16H,6-10,12-14H2,1-5H3,(H,22,25)/t16-/m0/s1
InChIKeyXVLKLIWQNQVKJL-INIZCTEOSA-N
XLogP3.85
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-O-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate?
The IUPAC name of 6-O-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate (CID 123416337) is 6-O-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate.
What is the SMILES notation for 6-O-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate?
The canonical SMILES for 6-O-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate is CCCCOC(=O)[C@H](CC=C(CCCF)C(=O)OCC)NC(=O)OC(C)(C)C.
What is the InChIKey of 6-O-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate?
The InChIKey is XVLKLIWQNQVKJL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H34FNO6/c1-6-8-14-27-18(24)16(22-19(25)28-20(3,4)5)12-11-15(10-9-13-21)17(23)26-7-2/h11,16H,6-10,12-14H2,1-5H3,(H,22,25)/t16-/m0/s1.
What are the key properties of 6-O-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate?
6-O-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate has a molecular weight of 403.49 g/mol, XLogP of 3.85, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-butyl 1-O-ethyl (5S)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioate is sourced from PubChem (CID 123416337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).