tert-butyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C20H38N2O6 — CID 10883934

IUPACtert-butyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H38N2O6/c1-18(2,3)26-15(23)14(22-17(25)28-20(7,8)9)12-10-11-13-21-16(24)27-19(4,5)6/h14H,10-13H2,1-9H3,(H,21,24)(H,22,25)/t14-/m0/s1
InChIKeyUQLCKAUKONGSNZ-AWEZNQCLSA-N
MW402.53 g/mol
LogP3.92
Rot. Bonds7

About tert-butyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

tert-butyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 10883934) has the molecular formula C20H38N2O6 and a molecular weight of 402.53 g/mol. Its IUPAC name is tert-butyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID10883934
Molecular FormulaC20H38N2O6
Molecular Weight402.53 g/mol
Exact Mass402.27
IUPAC Nametert-butyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H38N2O6/c1-18(2,3)26-15(23)14(22-17(25)28-20(7,8)9)12-10-11-13-21-16(24)27-19(4,5)6/h14H,10-13H2,1-9H3,(H,21,24)(H,22,25)/t14-/m0/s1
InChIKeyUQLCKAUKONGSNZ-AWEZNQCLSA-N
XLogP3.92
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 53.92
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of tert-butyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 10883934) is tert-butyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for tert-butyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for tert-butyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is UQLCKAUKONGSNZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H38N2O6/c1-18(2,3)26-15(23)14(22-17(25)28-20(7,8)9)12-10-11-13-21-16(24)27-19(4,5)6/h14H,10-13H2,1-9H3,(H,21,24)(H,22,25)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
tert-butyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 402.53 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 10883934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).