tert-butyl N-benzyl-N-[2-[4-(3-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate

C26H29NO3S — CID 91503226

IUPACtert-butyl N-benzyl-N-[2-[4-(3-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(Sc2cccc(O)c2)cc1)Cc1ccccc1
InChIInChI=1S/C26H29NO3S/c1-26(2,3)30-25(29)27(19-21-8-5-4-6-9-21)17-16-20-12-14-23(15-13-20)31-24-11-7-10-22(28)18-24/h4-15,18,28H,16-17,19H2,1-3H3
InChIKeyWSLWRZYHNSCELA-UHFFFAOYSA-N
MW435.59 g/mol
LogP6.52
Rot. Bonds7

About tert-butyl N-benzyl-N-[2-[4-(3-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate

tert-butyl N-benzyl-N-[2-[4-(3-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate (PubChem CID 91503226) has the molecular formula C26H29NO3S and a molecular weight of 435.59 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[2-[4-(3-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[2-[4-(3-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate
PubChem CID91503226
Molecular FormulaC26H29NO3S
Molecular Weight435.59 g/mol
Exact Mass435.19
IUPAC Nametert-butyl N-benzyl-N-[2-[4-(3-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(Sc2cccc(O)c2)cc1)Cc1ccccc1
InChIInChI=1S/C26H29NO3S/c1-26(2,3)30-25(29)27(19-21-8-5-4-6-9-21)17-16-20-12-14-23(15-13-20)31-24-11-7-10-22(28)18-24/h4-15,18,28H,16-17,19H2,1-3H3
InChIKeyWSLWRZYHNSCELA-UHFFFAOYSA-N
XLogP6.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[4-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfanylphenyl]acetate
CID 86592657
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-[[4-[(3-benzamidophenyl)methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate
CID 45280824
tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate
CID 69056377
6-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid
CID 141102959
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
tert-butyl N-[[4-[[3-(cyclopropanecarbonylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate
CID 45280827
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate
CID 167461030
tert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate
CID 146629993
tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate
CID 70021346

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[2-[4-(3-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[2-[4-(3-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate (CID 91503226) is tert-butyl N-benzyl-N-[2-[4-(3-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[2-[4-(3-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[2-[4-(3-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate is CC(C)(C)OC(=O)N(CCc1ccc(Sc2cccc(O)c2)cc1)Cc1ccccc1.
What is the InChIKey of tert-butyl N-benzyl-N-[2-[4-(3-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate?
The InChIKey is WSLWRZYHNSCELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO3S/c1-26(2,3)30-25(29)27(19-21-8-5-4-6-9-21)17-16-20-12-14-23(15-13-20)31-24-11-7-10-22(28)18-24/h4-15,18,28H,16-17,19H2,1-3H3.
What are the key properties of tert-butyl N-benzyl-N-[2-[4-(3-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate?
tert-butyl N-benzyl-N-[2-[4-(3-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate has a molecular weight of 435.59 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[2-[4-(3-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate is sourced from PubChem (CID 91503226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).