tert-butyl N-[2-[2-[2-(4-hydroxyphenoxy)propanoylamino]ethylamino]-2-oxoethyl]carbamate

C18H27N3O6 — CID 108537115

IUPACtert-butyl N-[2-[2-[2-(4-hydroxyphenoxy)propanoylamino]ethylamino]-2-oxoethyl]carbamate
SMILESCC(Oc1ccc(O)cc1)C(=O)NCCNC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O6/c1-12(26-14-7-5-13(22)6-8-14)16(24)20-10-9-19-15(23)11-21-17(25)27-18(2,3)4/h5-8,12,22H,9-11H2,1-4H3,(H,19,23)(H,20,24)(H,21,25)
InChIKeyGKNXCFVXZUSVRJ-UHFFFAOYSA-N
MW381.43 g/mol
LogP0.92
Rot. Bonds8

About tert-butyl N-[2-[2-[2-(4-hydroxyphenoxy)propanoylamino]ethylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-[2-(4-hydroxyphenoxy)propanoylamino]ethylamino]-2-oxoethyl]carbamate (PubChem CID 108537115) has the molecular formula C18H27N3O6 and a molecular weight of 381.43 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-(4-hydroxyphenoxy)propanoylamino]ethylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-(4-hydroxyphenoxy)propanoylamino]ethylamino]-2-oxoethyl]carbamate
PubChem CID108537115
Molecular FormulaC18H27N3O6
Molecular Weight381.43 g/mol
Exact Mass381.19
IUPAC Nametert-butyl N-[2-[2-[2-(4-hydroxyphenoxy)propanoylamino]ethylamino]-2-oxoethyl]carbamate
SMILESCC(Oc1ccc(O)cc1)C(=O)NCCNC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O6/c1-12(26-14-7-5-13(22)6-8-14)16(24)20-10-9-19-15(23)11-21-17(25)27-18(2,3)4/h5-8,12,22H,9-11H2,1-4H3,(H,19,23)(H,20,24)(H,21,25)
InChIKeyGKNXCFVXZUSVRJ-UHFFFAOYSA-N
XLogP0.92
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-oxo-3-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethylamino]propyl]carbamate
CID 108919091
tert-butyl N-[2-[1-(4-hydroxyphenoxy)ethylcarbamoylamino]ethyl]carbamate
CID 108871280
tert-butyl N-[2-oxo-2-[3-[2-(4-propan-2-ylphenoxy)propanoylamino]anilino]ethyl]carbamate
CID 108917148
tert-butyl N-[(2S)-2-(4-hydroxyphenyl)propyl]carbamate
CID 129383215
tert-butyl N-[2-oxo-2-[[3-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]methylamino]ethyl]carbamate
CID 108918406
2-hydroxy-N-[2-[2-(4-hydroxyphenoxy)propanoylamino]ethyl]benzamide
CID 108539863
tert-butyl N-[2-oxo-2-[2-[(4-propan-2-ylbenzoyl)amino]ethylamino]ethyl]carbamate
CID 108570352
tert-butyl N-[2-(4-propan-2-yloxyanilino)ethyl]carbamate
CID 115671145
2-(4-propan-2-ylphenoxy)-N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]propanamide
CID 4954241
tert-butyl N-[2-[2-[(3-hydroxybenzoyl)amino]ethylamino]-2-oxoethyl]carbamate
CID 108537178
(2R)-2-phenoxy-N-[2-[[(2R)-2-phenoxypropanoyl]amino]ethyl]propanamide
CID 7039405
2-(4-chlorophenoxy)-N-[2-(propanoylamino)ethyl]propanamide
CID 108541480

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-(4-hydroxyphenoxy)propanoylamino]ethylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-(4-hydroxyphenoxy)propanoylamino]ethylamino]-2-oxoethyl]carbamate (CID 108537115) is tert-butyl N-[2-[2-[2-(4-hydroxyphenoxy)propanoylamino]ethylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-(4-hydroxyphenoxy)propanoylamino]ethylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-(4-hydroxyphenoxy)propanoylamino]ethylamino]-2-oxoethyl]carbamate is CC(Oc1ccc(O)cc1)C(=O)NCCNC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-[2-(4-hydroxyphenoxy)propanoylamino]ethylamino]-2-oxoethyl]carbamate?
The InChIKey is GKNXCFVXZUSVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O6/c1-12(26-14-7-5-13(22)6-8-14)16(24)20-10-9-19-15(23)11-21-17(25)27-18(2,3)4/h5-8,12,22H,9-11H2,1-4H3,(H,19,23)(H,20,24)(H,21,25).
What are the key properties of tert-butyl N-[2-[2-[2-(4-hydroxyphenoxy)propanoylamino]ethylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[2-[2-(4-hydroxyphenoxy)propanoylamino]ethylamino]-2-oxoethyl]carbamate has a molecular weight of 381.43 g/mol, XLogP of 0.92, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-(4-hydroxyphenoxy)propanoylamino]ethylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108537115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).