N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(3-methylphenoxy)butanamide

C16H25NO3S — CID 103798718

IUPACN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(3-methylphenoxy)butanamide
SMILESCSC(CO)C(C)NC(=O)CCCOc1cccc(C)c1
InChIInChI=1S/C16H25NO3S/c1-12-6-4-7-14(10-12)20-9-5-8-16(19)17-13(2)15(11-18)21-3/h4,6-7,10,13,15,18H,5,8-9,11H2,1-3H3,(H,17,19)
InChIKeyFAIVXTQKFNCGFH-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.38
Rot. Bonds9

About N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(3-methylphenoxy)butanamide

N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(3-methylphenoxy)butanamide (PubChem CID 103798718) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(3-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(3-methylphenoxy)butanamide
PubChem CID103798718
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC NameN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(3-methylphenoxy)butanamide
SMILESCSC(CO)C(C)NC(=O)CCCOc1cccc(C)c1
InChIInChI=1S/C16H25NO3S/c1-12-6-4-7-14(10-12)20-9-5-8-16(19)17-13(2)15(11-18)21-3/h4,6-7,10,13,15,18H,5,8-9,11H2,1-3H3,(H,17,19)
InChIKeyFAIVXTQKFNCGFH-UHFFFAOYSA-N
XLogP2.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-phenoxybutanamide
CID 103801268
3-(3,5-dimethylphenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
CID 103798968
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(2-methylphenoxy)butanamide
CID 103798851
N-(1-hydroxybutan-2-yl)-4-(3-methylphenoxy)butanamide
CID 43390335
(2S,3R)-3-hydroxy-2-[4-(3-methylphenoxy)butanoylamino]butanoic acid
CID 104965093
3-(3,4-dichlorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
CID 103867190
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(3-propan-2-ylphenoxy)acetamide
CID 103801162
N-(4-hydroxy-2-methylbutyl)-4-(3-methylphenoxy)butanamide
CID 66107103
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-(3-methylphenoxy)butanamide
CID 46469859
1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methylphenyl)urea
CID 113240160
N-(1-chloropropan-2-yl)-3-(3-methylphenoxy)propanamide
CID 114299616
3-(2-chlorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
CID 103798898

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(3-methylphenoxy)butanamide?
The IUPAC name of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(3-methylphenoxy)butanamide (CID 103798718) is N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(3-methylphenoxy)butanamide.
What is the SMILES notation for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(3-methylphenoxy)butanamide?
The canonical SMILES for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(3-methylphenoxy)butanamide is CSC(CO)C(C)NC(=O)CCCOc1cccc(C)c1.
What is the InChIKey of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(3-methylphenoxy)butanamide?
The InChIKey is FAIVXTQKFNCGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-12-6-4-7-14(10-12)20-9-5-8-16(19)17-13(2)15(11-18)21-3/h4,6-7,10,13,15,18H,5,8-9,11H2,1-3H3,(H,17,19).
What are the key properties of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(3-methylphenoxy)butanamide?
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(3-methylphenoxy)butanamide has a molecular weight of 311.45 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(3-methylphenoxy)butanamide is sourced from PubChem (CID 103798718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).