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

C14H22N2O6S — CID 170832544

IUPACtert-butyl N-[2,3-dihydroxy-3-(3-sulfamoylphenyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C14H22N2O6S/c1-14(2,3)22-13(19)16-8-11(17)12(18)9-5-4-6-10(7-9)23(15,20)21/h4-7,11-12,17-18H,8H2,1-3H3,(H,16,19)(H2,15,20,21)
InChIKeyIGEPBMMFEDFBJV-UHFFFAOYSA-N
MW346.41 g/mol
LogP0.25
Rot. Bonds5

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

tert-butyl N-[2,3-dihydroxy-3-(3-sulfamoylphenyl)propyl]carbamate (PubChem CID 170832544) has the molecular formula C14H22N2O6S and a molecular weight of 346.41 g/mol. Its IUPAC name is tert-butyl N-[2,3-dihydroxy-3-(3-sulfamoylphenyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,3-dihydroxy-3-(3-sulfamoylphenyl)propyl]carbamate
PubChem CID170832544
Molecular FormulaC14H22N2O6S
Molecular Weight346.41 g/mol
Exact Mass346.12
IUPAC Nametert-butyl N-[2,3-dihydroxy-3-(3-sulfamoylphenyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C14H22N2O6S/c1-14(2,3)22-13(19)16-8-11(17)12(18)9-5-4-6-10(7-9)23(15,20)21/h4-7,11-12,17-18H,8H2,1-3H3,(H,16,19)(H2,15,20,21)
InChIKeyIGEPBMMFEDFBJV-UHFFFAOYSA-N
XLogP0.25
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2,3-dihydroxy-3-(3-hydroxyphenyl)propyl]carbamate
CID 170831552
tert-butyl N-[3,4-dihydroxy-4-(3-methylsulfonylphenyl)butyl]carbamate
CID 171885097
methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 170832403
tert-butyl N-[2,3-dihydroxy-3-[3-(2,2,2-trifluoroacetyl)phenyl]propyl]carbamate
CID 170832983
tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663
tert-butyl N-[3-(4-amino-3-ethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832155
tert-butyl N-[2,3-dihydroxy-3-(9-oxofluoren-2-yl)propyl]carbamate
CID 170833141
tert-butyl N-[3-(2,3-dihydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833404
tert-butyl N-[2,3-dihydroxy-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propyl]carbamate
CID 170832938
tert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831658
2-bromo-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170833249
3-(3-chloro-1,2-dihydroxypropyl)benzenesulfonamide
CID 171862462

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,3-dihydroxy-3-(3-sulfamoylphenyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[2,3-dihydroxy-3-(3-sulfamoylphenyl)propyl]carbamate (CID 170832544) is tert-butyl N-[2,3-dihydroxy-3-(3-sulfamoylphenyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,3-dihydroxy-3-(3-sulfamoylphenyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,3-dihydroxy-3-(3-sulfamoylphenyl)propyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of tert-butyl N-[2,3-dihydroxy-3-(3-sulfamoylphenyl)propyl]carbamate?
The InChIKey is IGEPBMMFEDFBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O6S/c1-14(2,3)22-13(19)16-8-11(17)12(18)9-5-4-6-10(7-9)23(15,20)21/h4-7,11-12,17-18H,8H2,1-3H3,(H,16,19)(H2,15,20,21).
What are the key properties of tert-butyl N-[2,3-dihydroxy-3-(3-sulfamoylphenyl)propyl]carbamate?
tert-butyl N-[2,3-dihydroxy-3-(3-sulfamoylphenyl)propyl]carbamate has a molecular weight of 346.41 g/mol, XLogP of 0.25, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,3-dihydroxy-3-(3-sulfamoylphenyl)propyl]carbamate is sourced from PubChem (CID 170832544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).