tert-butyl N-[2,3-dihydroxy-3-[4-(4-hydroxyphenyl)phenyl]propyl]carbamate

C20H25NO5 — CID 170833086

IUPACtert-butyl N-[2,3-dihydroxy-3-[4-(4-hydroxyphenyl)phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C20H25NO5/c1-20(2,3)26-19(25)21-12-17(23)18(24)15-6-4-13(5-7-15)14-8-10-16(22)11-9-14/h4-11,17-18,22-24H,12H2,1-3H3,(H,21,25)
InChIKeyMLVLVMUOXBUXNV-UHFFFAOYSA-N
MW359.42 g/mol
LogP2.98
Rot. Bonds5

About tert-butyl N-[2,3-dihydroxy-3-[4-(4-hydroxyphenyl)phenyl]propyl]carbamate

tert-butyl N-[2,3-dihydroxy-3-[4-(4-hydroxyphenyl)phenyl]propyl]carbamate (PubChem CID 170833086) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is tert-butyl N-[2,3-dihydroxy-3-[4-(4-hydroxyphenyl)phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,3-dihydroxy-3-[4-(4-hydroxyphenyl)phenyl]propyl]carbamate
PubChem CID170833086
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Nametert-butyl N-[2,3-dihydroxy-3-[4-(4-hydroxyphenyl)phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C20H25NO5/c1-20(2,3)26-19(25)21-12-17(23)18(24)15-6-4-13(5-7-15)14-8-10-16(22)11-9-14/h4-11,17-18,22-24H,12H2,1-3H3,(H,21,25)
InChIKeyMLVLVMUOXBUXNV-UHFFFAOYSA-N
XLogP2.98
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3,4-dihydroxy-4-(4-hydroxyphenyl)butyl]carbamate
CID 171884279
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
tert-butyl N-[3-[4-(dimethylamino)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170832177
tert-butyl N-[2,3-dihydroxy-3-(4-propan-2-yloxyphenyl)propyl]carbamate
CID 170832461
tert-butyl N-[2,3-dihydroxy-3-(3-hydroxyphenyl)propyl]carbamate
CID 170831552
tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663
tert-butyl N-[2,3-dihydroxy-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]propyl]carbamate
CID 170832813
tert-butyl N-[(2S)-2-(4-hydroxyphenyl)propyl]carbamate
CID 129383215
3-[4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoic acid
CID 170832678
tert-butyl N-[3-[4-(cyanomethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170832168
tert-butyl N-[2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propyl]carbamate
CID 170833378
tert-butyl N-[2,3-dihydroxy-3-(4-hydroxy-2-methylphenyl)propyl]carbamate
CID 170831737

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,3-dihydroxy-3-[4-(4-hydroxyphenyl)phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[2,3-dihydroxy-3-[4-(4-hydroxyphenyl)phenyl]propyl]carbamate (CID 170833086) is tert-butyl N-[2,3-dihydroxy-3-[4-(4-hydroxyphenyl)phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,3-dihydroxy-3-[4-(4-hydroxyphenyl)phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,3-dihydroxy-3-[4-(4-hydroxyphenyl)phenyl]propyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1ccc(-c2ccc(O)cc2)cc1.
What is the InChIKey of tert-butyl N-[2,3-dihydroxy-3-[4-(4-hydroxyphenyl)phenyl]propyl]carbamate?
The InChIKey is MLVLVMUOXBUXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5/c1-20(2,3)26-19(25)21-12-17(23)18(24)15-6-4-13(5-7-15)14-8-10-16(22)11-9-14/h4-11,17-18,22-24H,12H2,1-3H3,(H,21,25).
What are the key properties of tert-butyl N-[2,3-dihydroxy-3-[4-(4-hydroxyphenyl)phenyl]propyl]carbamate?
tert-butyl N-[2,3-dihydroxy-3-[4-(4-hydroxyphenyl)phenyl]propyl]carbamate has a molecular weight of 359.42 g/mol, XLogP of 2.98, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,3-dihydroxy-3-[4-(4-hydroxyphenyl)phenyl]propyl]carbamate is sourced from PubChem (CID 170833086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).