tert-butyl N-[3,4-dihydroxy-4-(3-methylsulfonylphenyl)butyl]carbamate

C16H25NO6S — CID 171885097

IUPACtert-butyl N-[3,4-dihydroxy-4-(3-methylsulfonylphenyl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C16H25NO6S/c1-16(2,3)23-15(20)17-9-8-13(18)14(19)11-6-5-7-12(10-11)24(4,21)22/h5-7,10,13-14,18-19H,8-9H2,1-4H3,(H,17,20)
InChIKeyGXUPQDXUOCPQEN-UHFFFAOYSA-N
MW359.44 g/mol
LogP1.40
Rot. Bonds6

About tert-butyl N-[3,4-dihydroxy-4-(3-methylsulfonylphenyl)butyl]carbamate

tert-butyl N-[3,4-dihydroxy-4-(3-methylsulfonylphenyl)butyl]carbamate (PubChem CID 171885097) has the molecular formula C16H25NO6S and a molecular weight of 359.44 g/mol. Its IUPAC name is tert-butyl N-[3,4-dihydroxy-4-(3-methylsulfonylphenyl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3,4-dihydroxy-4-(3-methylsulfonylphenyl)butyl]carbamate
PubChem CID171885097
Molecular FormulaC16H25NO6S
Molecular Weight359.44 g/mol
Exact Mass359.14
IUPAC Nametert-butyl N-[3,4-dihydroxy-4-(3-methylsulfonylphenyl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C16H25NO6S/c1-16(2,3)23-15(20)17-9-8-13(18)14(19)11-6-5-7-12(10-11)24(4,21)22/h5-7,10,13-14,18-19H,8-9H2,1-4H3,(H,17,20)
InChIKeyGXUPQDXUOCPQEN-UHFFFAOYSA-N
XLogP1.40
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[4-(3-acetylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884764
tert-butyl N-[2,3-dihydroxy-3-(3-sulfamoylphenyl)propyl]carbamate
CID 170832544
tert-butyl N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171884897
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxyphenyl)butyl]carbamate
CID 171884279
3-[3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]propanoic acid
CID 171885405
tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884388
tert-butyl N-[4-(2-amino-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884300
tert-butyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171884677
tert-butyl N-[4-(4-fluoro-3-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884447
tert-butyl N-[2,3-dihydroxy-3-(3-hydroxyphenyl)propyl]carbamate
CID 170831552
tert-butyl N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885371
tert-butyl N-[4-(4-acetyl-3-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885168

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,4-dihydroxy-4-(3-methylsulfonylphenyl)butyl]carbamate?
The IUPAC name of tert-butyl N-[3,4-dihydroxy-4-(3-methylsulfonylphenyl)butyl]carbamate (CID 171885097) is tert-butyl N-[3,4-dihydroxy-4-(3-methylsulfonylphenyl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3,4-dihydroxy-4-(3-methylsulfonylphenyl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[3,4-dihydroxy-4-(3-methylsulfonylphenyl)butyl]carbamate is CC(C)(C)OC(=O)NCCC(O)C(O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of tert-butyl N-[3,4-dihydroxy-4-(3-methylsulfonylphenyl)butyl]carbamate?
The InChIKey is GXUPQDXUOCPQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO6S/c1-16(2,3)23-15(20)17-9-8-13(18)14(19)11-6-5-7-12(10-11)24(4,21)22/h5-7,10,13-14,18-19H,8-9H2,1-4H3,(H,17,20).
What are the key properties of tert-butyl N-[3,4-dihydroxy-4-(3-methylsulfonylphenyl)butyl]carbamate?
tert-butyl N-[3,4-dihydroxy-4-(3-methylsulfonylphenyl)butyl]carbamate has a molecular weight of 359.44 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3,4-dihydroxy-4-(3-methylsulfonylphenyl)butyl]carbamate is sourced from PubChem (CID 171885097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).