tert-butyl 2-(4-hydroxyphenyl)-2-[3-[[1-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propylamino]acetate

C27H38N2O6 — CID 101086089

IUPACtert-butyl 2-(4-hydroxyphenyl)-2-[3-[[1-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propylamino]acetate
SMILESCC(C)(C)OC(=O)C(NCCCNC(C(=O)OC(C)(C)C)c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C27H38N2O6/c1-26(2,3)34-24(32)22(18-8-12-20(30)13-9-18)28-16-7-17-29-23(25(33)35-27(4,5)6)19-10-14-21(31)15-11-19/h8-15,22-23,28-31H,7,16-17H2,1-6H3
InChIKeyFIOMOORNCFNFAZ-UHFFFAOYSA-N
MW486.61 g/mol
LogP4.13
Rot. Bonds10

About tert-butyl 2-(4-hydroxyphenyl)-2-[3-[[1-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propylamino]acetate

tert-butyl 2-(4-hydroxyphenyl)-2-[3-[[1-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propylamino]acetate (PubChem CID 101086089) has the molecular formula C27H38N2O6 and a molecular weight of 486.61 g/mol. Its IUPAC name is tert-butyl 2-(4-hydroxyphenyl)-2-[3-[[1-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-hydroxyphenyl)-2-[3-[[1-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propylamino]acetate
PubChem CID101086089
Molecular FormulaC27H38N2O6
Molecular Weight486.61 g/mol
Exact Mass486.27
IUPAC Nametert-butyl 2-(4-hydroxyphenyl)-2-[3-[[1-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propylamino]acetate
SMILESCC(C)(C)OC(=O)C(NCCCNC(C(=O)OC(C)(C)C)c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C27H38N2O6/c1-26(2,3)34-24(32)22(18-8-12-20(30)13-9-18)28-16-7-17-29-23(25(33)35-27(4,5)6)19-10-14-21(31)15-11-19/h8-15,22-23,28-31H,7,16-17H2,1-6H3
InChIKeyFIOMOORNCFNFAZ-UHFFFAOYSA-N
XLogP4.13
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(2-hydroxyacetyl)amino]-2-(4-hydroxyphenyl)acetate
CID 101086095
methyl 4-[[1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 163290959
tert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)amino]-2-phenylacetate
CID 122135691
ditert-butyl 2-[amino-(4-hydroxyphenyl)methyl]propanedioate
CID 174570665
tert-butyl N-[(2S)-2-(4-hydroxyphenyl)propyl]carbamate
CID 129383215
methyl 2-[2-(diethylamino)ethylamino]-2-(4-hydroxyphenyl)acetate
CID 60993508
2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20564816
2-amino-3-(4-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 68676560
tert-butyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate
CID 59893070
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxyphenyl)butyl]carbamate
CID 171884279
tert-butyl N-[3-[(4-hydroxybenzoyl)amino]propyl]carbamate
CID 118973665
tert-butyl N-[2,3-dihydroxy-3-[4-(4-hydroxyphenyl)phenyl]propyl]carbamate
CID 170833086

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-hydroxyphenyl)-2-[3-[[1-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propylamino]acetate?
The IUPAC name of tert-butyl 2-(4-hydroxyphenyl)-2-[3-[[1-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propylamino]acetate (CID 101086089) is tert-butyl 2-(4-hydroxyphenyl)-2-[3-[[1-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propylamino]acetate.
What is the SMILES notation for tert-butyl 2-(4-hydroxyphenyl)-2-[3-[[1-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propylamino]acetate?
The canonical SMILES for tert-butyl 2-(4-hydroxyphenyl)-2-[3-[[1-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propylamino]acetate is CC(C)(C)OC(=O)C(NCCCNC(C(=O)OC(C)(C)C)c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of tert-butyl 2-(4-hydroxyphenyl)-2-[3-[[1-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propylamino]acetate?
The InChIKey is FIOMOORNCFNFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O6/c1-26(2,3)34-24(32)22(18-8-12-20(30)13-9-18)28-16-7-17-29-23(25(33)35-27(4,5)6)19-10-14-21(31)15-11-19/h8-15,22-23,28-31H,7,16-17H2,1-6H3.
What are the key properties of tert-butyl 2-(4-hydroxyphenyl)-2-[3-[[1-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propylamino]acetate?
tert-butyl 2-(4-hydroxyphenyl)-2-[3-[[1-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propylamino]acetate has a molecular weight of 486.61 g/mol, XLogP of 4.13, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-hydroxyphenyl)-2-[3-[[1-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propylamino]acetate is sourced from PubChem (CID 101086089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).