tert-butyl N-[2,3-dihydroxy-3-(2-methylsulfanylphenyl)propyl]carbamate

C15H23NO4S — CID 170831645

IUPACtert-butyl N-[2,3-dihydroxy-3-(2-methylsulfanylphenyl)propyl]carbamate
SMILESCSc1ccccc1C(O)C(O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO4S/c1-15(2,3)20-14(19)16-9-11(17)13(18)10-7-5-6-8-12(10)21-4/h5-8,11,13,17-18H,9H2,1-4H3,(H,16,19)
InChIKeyVNDPLTXMOLWJDP-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.33
Rot. Bonds5

About tert-butyl N-[2,3-dihydroxy-3-(2-methylsulfanylphenyl)propyl]carbamate

tert-butyl N-[2,3-dihydroxy-3-(2-methylsulfanylphenyl)propyl]carbamate (PubChem CID 170831645) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is tert-butyl N-[2,3-dihydroxy-3-(2-methylsulfanylphenyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,3-dihydroxy-3-(2-methylsulfanylphenyl)propyl]carbamate
PubChem CID170831645
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Nametert-butyl N-[2,3-dihydroxy-3-(2-methylsulfanylphenyl)propyl]carbamate
SMILESCSc1ccccc1C(O)C(O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO4S/c1-15(2,3)20-14(19)16-9-11(17)13(18)10-7-5-6-8-12(10)21-4/h5-8,11,13,17-18H,9H2,1-4H3,(H,16,19)
InChIKeyVNDPLTXMOLWJDP-UHFFFAOYSA-N
XLogP2.33
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2,3-dihydroxy-3-(2-methylsulfanylphenyl)propyl]acetamide
CID 170829588
tert-butyl N-[3-(2,3-dihydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833404
tert-butyl N-[3-(2-fluoro-3-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831727
tert-butyl N-[3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170833181
tert-butyl N-[3-(2-fluorosulfonylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832430
tert-butyl N-[3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833188
tert-butyl N-[2,3-dihydroxy-3-(2-prop-2-enoxyphenyl)propyl]carbamate
CID 170833441
tert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831686
tert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate
CID 170831522
tert-butyl N-[3-(2,5-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831671
tert-butyl N-[3-(4,5-diamino-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832087
tert-butyl N-[3-(4-amino-2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832195

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,3-dihydroxy-3-(2-methylsulfanylphenyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[2,3-dihydroxy-3-(2-methylsulfanylphenyl)propyl]carbamate (CID 170831645) is tert-butyl N-[2,3-dihydroxy-3-(2-methylsulfanylphenyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,3-dihydroxy-3-(2-methylsulfanylphenyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,3-dihydroxy-3-(2-methylsulfanylphenyl)propyl]carbamate is CSc1ccccc1C(O)C(O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2,3-dihydroxy-3-(2-methylsulfanylphenyl)propyl]carbamate?
The InChIKey is VNDPLTXMOLWJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-15(2,3)20-14(19)16-9-11(17)13(18)10-7-5-6-8-12(10)21-4/h5-8,11,13,17-18H,9H2,1-4H3,(H,16,19).
What are the key properties of tert-butyl N-[2,3-dihydroxy-3-(2-methylsulfanylphenyl)propyl]carbamate?
tert-butyl N-[2,3-dihydroxy-3-(2-methylsulfanylphenyl)propyl]carbamate has a molecular weight of 313.42 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,3-dihydroxy-3-(2-methylsulfanylphenyl)propyl]carbamate is sourced from PubChem (CID 170831645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).