tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-5-enoate

C20H35NO6 — CID 10960000

IUPACtert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-5-enoate
SMILESC=CCC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO6/c1-11-12-13-14(15(22)25-18(2,3)4)21(16(23)26-19(5,6)7)17(24)27-20(8,9)10/h11,14H,1,12-13H2,2-10H3/t14-/m0/s1
InChIKeyAYTODZLVRVKVPP-AWEZNQCLSA-N
MW385.50 g/mol
LogP4.84
Rot. Bonds5

About tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-5-enoate

tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-5-enoate (PubChem CID 10960000) has the molecular formula C20H35NO6 and a molecular weight of 385.50 g/mol. Its IUPAC name is tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-5-enoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-5-enoate
PubChem CID10960000
Molecular FormulaC20H35NO6
Molecular Weight385.50 g/mol
Exact Mass385.25
IUPAC Nametert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-5-enoate
SMILESC=CCC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO6/c1-11-12-13-14(15(22)25-18(2,3)4)21(16(23)26-19(5,6)7)17(24)27-20(8,9)10/h11,14H,1,12-13H2,2-10H3/t14-/m0/s1
InChIKeyAYTODZLVRVKVPP-AWEZNQCLSA-N
XLogP4.84
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-5-enoate?
The IUPAC name of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-5-enoate (CID 10960000) is tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-5-enoate.
What is the SMILES notation for tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-5-enoate?
The canonical SMILES for tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-5-enoate is C=CCC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-5-enoate?
The InChIKey is AYTODZLVRVKVPP-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H35NO6/c1-11-12-13-14(15(22)25-18(2,3)4)21(16(23)26-19(5,6)7)17(24)27-20(8,9)10/h11,14H,1,12-13H2,2-10H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-5-enoate?
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-5-enoate has a molecular weight of 385.50 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-5-enoate is sourced from PubChem (CID 10960000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).