tert-butyl (2S)-2-[[(2S)-5-fluoro-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoyl]amino]propanoate

C25H44FN3O7 — CID 86742036

IUPACtert-butyl (2S)-2-[[(2S)-5-fluoro-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoyl]amino]propanoate
SMILESC=CC(NC(=O)OC(C)(C)C)C(F)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H44FN3O7/c1-12-17(28-21(32)35-24(6,7)8)16(26)13-14-18(29-22(33)36-25(9,10)11)19(30)27-15(2)20(31)34-23(3,4)5/h12,15-18H,1,13-14H2,2-11H3,(H,27,30)(H,28,32)(H,29,33)/t15-,16?,17?,18-/m0/s1
InChIKeyBDRPLLIDRBPENQ-BFWZDYSYSA-N
MW517.64 g/mol
LogP3.92
Rot. Bonds10

About tert-butyl (2S)-2-[[(2S)-5-fluoro-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoyl]amino]propanoate

tert-butyl (2S)-2-[[(2S)-5-fluoro-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoyl]amino]propanoate (PubChem CID 86742036) has the molecular formula C25H44FN3O7 and a molecular weight of 517.64 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-5-fluoro-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-5-fluoro-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoyl]amino]propanoate
PubChem CID86742036
Molecular FormulaC25H44FN3O7
Molecular Weight517.64 g/mol
Exact Mass517.32
IUPAC Nametert-butyl (2S)-2-[[(2S)-5-fluoro-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoyl]amino]propanoate
SMILESC=CC(NC(=O)OC(C)(C)C)C(F)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H44FN3O7/c1-12-17(28-21(32)35-24(6,7)8)16(26)13-14-18(29-22(33)36-25(9,10)11)19(30)27-15(2)20(31)34-23(3,4)5/h12,15-18H,1,13-14H2,2-11H3,(H,27,30)(H,28,32)(H,29,33)/t15-,16?,17?,18-/m0/s1
InChIKeyBDRPLLIDRBPENQ-BFWZDYSYSA-N
XLogP3.92
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.64
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-5-fluoro-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-5-fluoro-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoyl]amino]propanoate (CID 86742036) is tert-butyl (2S)-2-[[(2S)-5-fluoro-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-5-fluoro-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-5-fluoro-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoyl]amino]propanoate is C=CC(NC(=O)OC(C)(C)C)C(F)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-5-fluoro-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoyl]amino]propanoate?
The InChIKey is BDRPLLIDRBPENQ-BFWZDYSYSA-N. The full InChI is InChI=1S/C25H44FN3O7/c1-12-17(28-21(32)35-24(6,7)8)16(26)13-14-18(29-22(33)36-25(9,10)11)19(30)27-15(2)20(31)34-23(3,4)5/h12,15-18H,1,13-14H2,2-11H3,(H,27,30)(H,28,32)(H,29,33)/t15-,16?,17?,18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-5-fluoro-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoyl]amino]propanoate?
tert-butyl (2S)-2-[[(2S)-5-fluoro-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoyl]amino]propanoate has a molecular weight of 517.64 g/mol, XLogP of 3.92, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-5-fluoro-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoyl]amino]propanoate is sourced from PubChem (CID 86742036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).