N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-2-phenylbutanamide

C16H25NO2S — CID 71787285

IUPACN-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-2-phenylbutanamide
SMILESCCC(C(=O)NCC(C)(O)CCSC)c1ccccc1
InChIInChI=1S/C16H25NO2S/c1-4-14(13-8-6-5-7-9-13)15(18)17-12-16(2,19)10-11-20-3/h5-9,14,19H,4,10-12H2,1-3H3,(H,17,18)
InChIKeyDRNABOVEVLCTMZ-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.80
Rot. Bonds8

About N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-2-phenylbutanamide

N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-2-phenylbutanamide (PubChem CID 71787285) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-2-phenylbutanamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-2-phenylbutanamide
PubChem CID71787285
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC NameN-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-2-phenylbutanamide
SMILESCCC(C(=O)NCC(C)(O)CCSC)c1ccccc1
InChIInChI=1S/C16H25NO2S/c1-4-14(13-8-6-5-7-9-13)15(18)17-12-16(2,19)10-11-20-3/h5-9,14,19H,4,10-12H2,1-3H3,(H,17,18)
InChIKeyDRNABOVEVLCTMZ-UHFFFAOYSA-N
XLogP2.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-2-phenylbutanamide?
The IUPAC name of N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-2-phenylbutanamide (CID 71787285) is N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-2-phenylbutanamide.
What is the SMILES notation for N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-2-phenylbutanamide?
The canonical SMILES for N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-2-phenylbutanamide is CCC(C(=O)NCC(C)(O)CCSC)c1ccccc1.
What is the InChIKey of N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-2-phenylbutanamide?
The InChIKey is DRNABOVEVLCTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-4-14(13-8-6-5-7-9-13)15(18)17-12-16(2,19)10-11-20-3/h5-9,14,19H,4,10-12H2,1-3H3,(H,17,18).
What are the key properties of N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-2-phenylbutanamide?
N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-2-phenylbutanamide has a molecular weight of 295.45 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-2-phenylbutanamide is sourced from PubChem (CID 71787285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).