tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate

C22H33N3O5 — CID 18016525

IUPACtert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate
SMILESCCCCNC(=O)C(c1ccccc1O)N(C(=O)CNC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C22H33N3O5/c1-5-6-13-23-20(28)19(16-9-7-8-10-17(16)26)25(15-11-12-15)18(27)14-24-21(29)30-22(2,3)4/h7-10,15,19,26H,5-6,11-14H2,1-4H3,(H,23,28)(H,24,29)
InChIKeyUQANPSDKAVXCJI-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.87
Rot. Bonds9

About tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate (PubChem CID 18016525) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate
PubChem CID18016525
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Nametert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate
SMILESCCCCNC(=O)C(c1ccccc1O)N(C(=O)CNC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C22H33N3O5/c1-5-6-13-23-20(28)19(16-9-7-8-10-17(16)26)25(15-11-12-15)18(27)14-24-21(29)30-22(2,3)4/h7-10,15,19,26H,5-6,11-14H2,1-4H3,(H,23,28)(H,24,29)
InChIKeyUQANPSDKAVXCJI-UHFFFAOYSA-N
XLogP2.87
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050725
tert-butyl N-[2-[cyclopropyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18016541
tert-butyl N-[2-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017382
tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050727
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215057
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068965
tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18016721
tert-butyl N-[2-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate
CID 18016645
tert-butyl N-[2-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18016617
tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
CID 18011020
tert-butyl N-[2-[cyclobutyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18017683
tert-butyl N-[2-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18017688

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate (CID 18016525) is tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate is CCCCNC(=O)C(c1ccccc1O)N(C(=O)CNC(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate?
The InChIKey is UQANPSDKAVXCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-5-6-13-23-20(28)19(16-9-7-8-10-17(16)26)25(15-11-12-15)18(27)14-24-21(29)30-22(2,3)4/h7-10,15,19,26H,5-6,11-14H2,1-4H3,(H,23,28)(H,24,29).
What are the key properties of tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate has a molecular weight of 419.52 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18016525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).