tert-butyl N-[3-oxo-3-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethylamino]propyl]carbamate

C21H33N3O5 — CID 108919090

IUPACtert-butyl N-[3-oxo-3-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethylamino]propyl]carbamate
SMILESCc1ccc(C)c(OCC(=O)NCCNC(=O)CCNC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C21H33N3O5/c1-14-7-8-15(2)19(16(14)3)28-13-18(26)23-12-11-22-17(25)9-10-24-20(27)29-21(4,5)6/h7-8H,9-13H2,1-6H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyIVOWFDZLLSBJNB-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.14
Rot. Bonds9

About tert-butyl N-[3-oxo-3-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethylamino]propyl]carbamate

tert-butyl N-[3-oxo-3-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethylamino]propyl]carbamate (PubChem CID 108919090) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-3-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-3-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethylamino]propyl]carbamate
PubChem CID108919090
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Nametert-butyl N-[3-oxo-3-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethylamino]propyl]carbamate
SMILESCc1ccc(C)c(OCC(=O)NCCNC(=O)CCNC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C21H33N3O5/c1-14-7-8-15(2)19(16(14)3)28-13-18(26)23-12-11-22-17(25)9-10-24-20(27)29-21(4,5)6/h7-8H,9-13H2,1-6H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyIVOWFDZLLSBJNB-UHFFFAOYSA-N
XLogP2.14
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]butanamide
CID 108572761
tert-butyl N-[3-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethylamino]-3-oxopropyl]carbamate
CID 108919087
phenyl N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]carbamate
CID 108572762
tert-butyl N-[3-[3-[4-(2,6-dimethylphenoxy)butanoylamino]propylamino]-3-oxopropyl]carbamate
CID 108921601
3-cyclohexyl-N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]propanamide
CID 108541528
tert-butyl N-[2-oxo-2-[3-[[[2-(2,3,6-trimethylphenoxy)acetyl]amino]methyl]anilino]ethyl]carbamate
CID 108918405
tert-butyl N-[2-oxo-2-[[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]phenyl]methylamino]ethyl]carbamate
CID 108918008
tert-butyl N-[3-[[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920877
tert-butyl N-[3-[3-[3-(2-methylphenyl)propanoylamino]propylamino]-3-oxopropyl]carbamate
CID 108921680
tert-butyl N-[2-(butanoylamino)ethyl]carbamate
CID 88931890
tert-butyl N-[3-[2-(2,2-dimethylpropanoylamino)ethylamino]-3-oxopropyl]carbamate
CID 108537243
tert-butyl N-[3-[2-[[2-(4-bromophenyl)acetyl]amino]ethylamino]-3-oxopropyl]carbamate
CID 108919137

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-3-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-3-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethylamino]propyl]carbamate (CID 108919090) is tert-butyl N-[3-oxo-3-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-3-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-3-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethylamino]propyl]carbamate is Cc1ccc(C)c(OCC(=O)NCCNC(=O)CCNC(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl N-[3-oxo-3-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethylamino]propyl]carbamate?
The InChIKey is IVOWFDZLLSBJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5/c1-14-7-8-15(2)19(16(14)3)28-13-18(26)23-12-11-22-17(25)9-10-24-20(27)29-21(4,5)6/h7-8H,9-13H2,1-6H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of tert-butyl N-[3-oxo-3-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethylamino]propyl]carbamate?
tert-butyl N-[3-oxo-3-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethylamino]propyl]carbamate has a molecular weight of 407.51 g/mol, XLogP of 2.14, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-oxo-3-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethylamino]propyl]carbamate is sourced from PubChem (CID 108919090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).