N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-phenylsulfanylbutanamide

C16H25NO3S — CID 103712176

IUPACN-(2-hydroxy-4-methoxy-2-methylbutyl)-4-phenylsulfanylbutanamide
SMILESCOCCC(C)(O)CNC(=O)CCCSc1ccccc1
InChIInChI=1S/C16H25NO3S/c1-16(19,10-11-20-2)13-17-15(18)9-6-12-21-14-7-4-3-5-8-14/h3-5,7-8,19H,6,9-13H2,1-2H3,(H,17,18)
InChIKeyWMASLGFVUZFHHW-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.46
Rot. Bonds10

About N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-phenylsulfanylbutanamide

N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-phenylsulfanylbutanamide (PubChem CID 103712176) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-(2-hydroxy-4-methoxy-2-methylbutyl)-4-phenylsulfanylbutanamide
PubChem CID103712176
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC NameN-(2-hydroxy-4-methoxy-2-methylbutyl)-4-phenylsulfanylbutanamide
SMILESCOCCC(C)(O)CNC(=O)CCCSc1ccccc1
InChIInChI=1S/C16H25NO3S/c1-16(19,10-11-20-2)13-17-15(18)9-6-12-21-14-7-4-3-5-8-14/h3-5,7-8,19H,6,9-13H2,1-2H3,(H,17,18)
InChIKeyWMASLGFVUZFHHW-UHFFFAOYSA-N
XLogP2.46
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.46
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

ethyl 2-(4-phenylsulfanylbutanoylamino)acetate
CID 14708923
2-(4-bromophenyl)sulfanyl-N-(2-hydroxy-4-methoxy-2-methylbutyl)acetamide
CID 103712702
N-(2-hydroxy-4-methoxy-2-methylbutyl)butanamide
CID 103712321
4-(4-chlorophenyl)sulfanyl-N-(2-hydroxy-2-methylbutyl)butanamide
CID 65109878
N-(3-methoxypropyl)-3-phenylsulfanylpropanamide
CID 3138314
2-(4-phenylsulfanylbutanoylamino)acetic acid
CID 43239031
N-(2-hydroxy-4-methoxy-2-methylbutyl)pent-4-enamide
CID 103712530
N-[(E)-pent-3-enyl]-4-phenylsulfanylbutanamide
CID 115628160
N-(2-ethylbutyl)-4-phenylsulfanylbutanamide
CID 115612600
N-ethoxy-4-phenylsulfanylbutanamide
CID 60717776
N-(2-hydroxy-4-methoxy-2-methylbutyl)-2-iodobenzamide
CID 103712714
methyl 2-(4-phenylsulfanylbutanoylamino)propanoate
CID 60638193

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-phenylsulfanylbutanamide?
The IUPAC name of N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-phenylsulfanylbutanamide (CID 103712176) is N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-phenylsulfanylbutanamide.
What is the SMILES notation for N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-phenylsulfanylbutanamide?
The canonical SMILES for N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-phenylsulfanylbutanamide is COCCC(C)(O)CNC(=O)CCCSc1ccccc1.
What is the InChIKey of N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-phenylsulfanylbutanamide?
The InChIKey is WMASLGFVUZFHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-16(19,10-11-20-2)13-17-15(18)9-6-12-21-14-7-4-3-5-8-14/h3-5,7-8,19H,6,9-13H2,1-2H3,(H,17,18).
What are the key properties of N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-phenylsulfanylbutanamide?
N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-phenylsulfanylbutanamide has a molecular weight of 311.45 g/mol, XLogP of 2.46, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-phenylsulfanylbutanamide is sourced from PubChem (CID 103712176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).