3-tert-butylsulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide;methane

C13H31NO4S — CID 158739032

IUPAC3-tert-butylsulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide;methane
SMILESC.C.CC(C)(C)SCCC(=O)NC(CO)(CO)CO
InChIInChI=1S/C11H23NO4S.2CH4/c1-10(2,3)17-5-4-9(16)12-11(6-13,7-14)8-15;;/h13-15H,4-8H2,1-3H3,(H,12,16);2*1H4
InChIKeyIMAYGCGXQKJDQP-UHFFFAOYSA-N
MW297.46 g/mol
LogP1.01
Rot. Bonds7

About 3-tert-butylsulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide;methane

3-tert-butylsulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide;methane (PubChem CID 158739032) has the molecular formula C13H31NO4S and a molecular weight of 297.46 g/mol. Its IUPAC name is 3-tert-butylsulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide;methane.

Molecular Properties

Compound Name3-tert-butylsulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide;methane
PubChem CID158739032
Molecular FormulaC13H31NO4S
Molecular Weight297.46 g/mol
Exact Mass297.20
IUPAC Name3-tert-butylsulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide;methane
SMILESC.C.CC(C)(C)SCCC(=O)NC(CO)(CO)CO
InChIInChI=1S/C11H23NO4S.2CH4/c1-10(2,3)17-5-4-9(16)12-11(6-13,7-14)8-15;;/h13-15H,4-8H2,1-3H3,(H,12,16);2*1H4
InChIKeyIMAYGCGXQKJDQP-UHFFFAOYSA-N
XLogP1.01
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide;methane?
The IUPAC name of 3-tert-butylsulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide;methane (CID 158739032) is 3-tert-butylsulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide;methane.
What is the SMILES notation for 3-tert-butylsulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide;methane?
The canonical SMILES for 3-tert-butylsulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide;methane is C.C.CC(C)(C)SCCC(=O)NC(CO)(CO)CO.
What is the InChIKey of 3-tert-butylsulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide;methane?
The InChIKey is IMAYGCGXQKJDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO4S.2CH4/c1-10(2,3)17-5-4-9(16)12-11(6-13,7-14)8-15;;/h13-15H,4-8H2,1-3H3,(H,12,16);2*1H4.
What are the key properties of 3-tert-butylsulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide;methane?
3-tert-butylsulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide;methane has a molecular weight of 297.46 g/mol, XLogP of 1.01, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide;methane is sourced from PubChem (CID 158739032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).