tert-butyl N-[(5S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-methyl-6-oxononyl]carbamate

C21H40N4O6 — CID 161302032

IUPACtert-butyl N-[(5S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-methyl-6-oxononyl]carbamate
SMILESC[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)CCCOCCOCCOCCN=[N+]=[N-]
InChIInChI=1S/C21H40N4O6/c1-18(8-5-6-10-23-20(27)31-21(2,3)4)19(26)9-7-12-28-14-16-30-17-15-29-13-11-24-25-22/h18H,5-17H2,1-4H3,(H,23,27)/t18-/m0/s1
InChIKeyVHTCOBWVPZIEIA-SFHVURJKSA-N
MW444.57 g/mol
LogP4.03
Rot. Bonds19

About tert-butyl N-[(5S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-methyl-6-oxononyl]carbamate

tert-butyl N-[(5S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-methyl-6-oxononyl]carbamate (PubChem CID 161302032) has the molecular formula C21H40N4O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is tert-butyl N-[(5S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-methyl-6-oxononyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-methyl-6-oxononyl]carbamate
PubChem CID161302032
Molecular FormulaC21H40N4O6
Molecular Weight444.57 g/mol
Exact Mass444.29
IUPAC Nametert-butyl N-[(5S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-methyl-6-oxononyl]carbamate
SMILESC[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)CCCOCCOCCOCCN=[N+]=[N-]
InChIInChI=1S/C21H40N4O6/c1-18(8-5-6-10-23-20(27)31-21(2,3)4)19(26)9-7-12-28-14-16-30-17-15-29-13-11-24-25-22/h18H,5-17H2,1-4H3,(H,23,27)/t18-/m0/s1
InChIKeyVHTCOBWVPZIEIA-SFHVURJKSA-N
XLogP4.03
TPSA131.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]butanoylamino]hexanoate
CID 175464018
tert-butyl N-(9-azidononyl)carbamate
CID 138393789
tert-butyl (2R,5S)-5-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]nonanoate
CID 162224366
tert-butyl N-[(5S)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate
CID 170607029
tert-butyl N-[(5R)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate
CID 168911676
tert-butyl N-[8-[2-(2-azidoethoxy)ethoxy]-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1,5-dioxooctan-3-yl]carbamate
CID 165055007
(2S)-2-[(2-azidoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 101413014
(2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid
CID 118615065
tert-butyl N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]carbamate
CID 91809469
tert-butyl N-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]carbamate
CID 134827749
tert-butyl N-[2-[2-[2-[2-[3-[[1,3-bis[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropoxy]-2-[[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 164702959
tert-butyl N-[1,5-bis[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1,5-dioxopentan-3-yl]carbamate
CID 155257760

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-methyl-6-oxononyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-methyl-6-oxononyl]carbamate (CID 161302032) is tert-butyl N-[(5S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-methyl-6-oxononyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-methyl-6-oxononyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-methyl-6-oxononyl]carbamate is C[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)CCCOCCOCCOCCN=[N+]=[N-].
What is the InChIKey of tert-butyl N-[(5S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-methyl-6-oxononyl]carbamate?
The InChIKey is VHTCOBWVPZIEIA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H40N4O6/c1-18(8-5-6-10-23-20(27)31-21(2,3)4)19(26)9-7-12-28-14-16-30-17-15-29-13-11-24-25-22/h18H,5-17H2,1-4H3,(H,23,27)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-methyl-6-oxononyl]carbamate?
tert-butyl N-[(5S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-methyl-6-oxononyl]carbamate has a molecular weight of 444.57 g/mol, XLogP of 4.03, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-methyl-6-oxononyl]carbamate is sourced from PubChem (CID 161302032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).