[2,6-di(propan-2-yl)phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C21H33NO4 — CID 68534032

IUPAC[2,6-di(propan-2-yl)phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO4/c1-14(2)16-10-8-11-17(15(3)4)19(16)25-18(23)12-9-13-22-20(24)26-21(5,6)7/h8,10-11,14-15H,9,12-13H2,1-7H3,(H,22,24)
InChIKeyLIJIEJAATTXOSJ-UHFFFAOYSA-N
MW363.50 g/mol
LogP5.14
Rot. Bonds7

About [2,6-di(propan-2-yl)phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[2,6-di(propan-2-yl)phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 68534032) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID68534032
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Name[2,6-di(propan-2-yl)phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO4/c1-14(2)16-10-8-11-17(15(3)4)19(16)25-18(23)12-9-13-22-20(24)26-21(5,6)7/h8,10-11,14-15H,9,12-13H2,1-7H3,(H,22,24)
InChIKeyLIJIEJAATTXOSJ-UHFFFAOYSA-N
XLogP5.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2,6-di(propan-2-yl)phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 130300874
(2,3,5,6-tetrafluorophenyl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 22598993
2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]acetic acid
CID 71533847
tert-butyl N-[4-[1-(2-bromophenyl)ethylamino]-4-oxobutyl]carbamate
CID 51217500
tert-butyl N-[4-(2,6-dimethoxyphenyl)-4-oxobutyl]carbamate
CID 102544236
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
tert-butyl N-[4-oxo-4-[[(2S)-2-phenylpropyl]amino]butyl]carbamate
CID 9427328
[2,6-di(propan-2-yl)phenyl] N-hydroxycarbamate
CID 117064047
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947532
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 174174091
8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-yloctanoic acid
CID 90182349
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947309

Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [2,6-di(propan-2-yl)phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 68534032) is [2,6-di(propan-2-yl)phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)c1cccc(C(C)C)c1OC(=O)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of [2,6-di(propan-2-yl)phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is LIJIEJAATTXOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4/c1-14(2)16-10-8-11-17(15(3)4)19(16)25-18(23)12-9-13-22-20(24)26-21(5,6)7/h8,10-11,14-15H,9,12-13H2,1-7H3,(H,22,24).
What are the key properties of [2,6-di(propan-2-yl)phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[2,6-di(propan-2-yl)phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 363.50 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 68534032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).