tert-butyl N-[3-hydroxy-3-[3-(2-phenylethylsulfanyl)phenyl]propyl]carbamate

C22H29NO3S — CID 67130399

IUPACtert-butyl N-[3-hydroxy-3-[3-(2-phenylethylsulfanyl)phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)c1cccc(SCCc2ccccc2)c1
InChIInChI=1S/C22H29NO3S/c1-22(2,3)26-21(25)23-14-12-20(24)18-10-7-11-19(16-18)27-15-13-17-8-5-4-6-9-17/h4-11,16,20,24H,12-15H2,1-3H3,(H,23,25)
InChIKeyQTMJMAKYVJXWOV-UHFFFAOYSA-N
MW387.55 g/mol
LogP4.97
Rot. Bonds8

About tert-butyl N-[3-hydroxy-3-[3-(2-phenylethylsulfanyl)phenyl]propyl]carbamate

tert-butyl N-[3-hydroxy-3-[3-(2-phenylethylsulfanyl)phenyl]propyl]carbamate (PubChem CID 67130399) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-3-[3-(2-phenylethylsulfanyl)phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-hydroxy-3-[3-(2-phenylethylsulfanyl)phenyl]propyl]carbamate
PubChem CID67130399
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Nametert-butyl N-[3-hydroxy-3-[3-(2-phenylethylsulfanyl)phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)c1cccc(SCCc2ccccc2)c1
InChIInChI=1S/C22H29NO3S/c1-22(2,3)26-21(25)23-14-12-20(24)18-10-7-11-19(16-18)27-15-13-17-8-5-4-6-9-17/h4-11,16,20,24H,12-15H2,1-3H3,(H,23,25)
InChIKeyQTMJMAKYVJXWOV-UHFFFAOYSA-N
XLogP4.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-(3-phenylpropyl)carbamic acid
CID 67299136
3-[3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]propanoic acid
CID 171885405
tert-butyl N-[2-(1-hydroxy-3-phenylpropoxy)ethyl]carbamate
CID 71219268
methyl N-[(3R)-3-hydroxy-3-phenylpropyl]carbamate
CID 58297917
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171884897
tert-butyl N-[3-[3-(2-ethylbutylamino)phenyl]-3-hydroxypropyl]carbamate
CID 67296648
tert-butyl N-[3-(3-benzylsulfanylphenoxy)propyl]carbamate
CID 175833419
tert-butyl N-(3-hydroxy-5-oxo-7-phenylheptyl)carbamate
CID 134235525
CID 174604902
CID 174604902
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
CID 99867079

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-hydroxy-3-[3-(2-phenylethylsulfanyl)phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-hydroxy-3-[3-(2-phenylethylsulfanyl)phenyl]propyl]carbamate (CID 67130399) is tert-butyl N-[3-hydroxy-3-[3-(2-phenylethylsulfanyl)phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-hydroxy-3-[3-(2-phenylethylsulfanyl)phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-hydroxy-3-[3-(2-phenylethylsulfanyl)phenyl]propyl]carbamate is CC(C)(C)OC(=O)NCCC(O)c1cccc(SCCc2ccccc2)c1.
What is the InChIKey of tert-butyl N-[3-hydroxy-3-[3-(2-phenylethylsulfanyl)phenyl]propyl]carbamate?
The InChIKey is QTMJMAKYVJXWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-22(2,3)26-21(25)23-14-12-20(24)18-10-7-11-19(16-18)27-15-13-17-8-5-4-6-9-17/h4-11,16,20,24H,12-15H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[3-hydroxy-3-[3-(2-phenylethylsulfanyl)phenyl]propyl]carbamate?
tert-butyl N-[3-hydroxy-3-[3-(2-phenylethylsulfanyl)phenyl]propyl]carbamate has a molecular weight of 387.55 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-hydroxy-3-[3-(2-phenylethylsulfanyl)phenyl]propyl]carbamate is sourced from PubChem (CID 67130399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).